CID 46835480

5-amino-4-(4-cyclopropylnaphthalen-1-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H14N4S
SMILES
C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NNC4=S)N
InChI
InChI=1S/C15H14N4S/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)
InChIKey
VHPOGQZYQNLNNN-UHFFFAOYSA-N
Compound name
3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

282.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.101176 162.3
[M+Na]+ 305.083118 176.0
[M-H]- 281.086624 169.0
[M+NH4]+ 300.127723 172.5
[M+K]+ 321.057058 166.6
[M+H-H2O]+ 265.091160 154.8
[M+HCOO]- 327.092101 179.6
[M+CH3COO]- 341.107751 173.8
[M+Na-2H]- 303.068566 164.7
[M]+ 282.09335142 165.1
[M]- 282.09444858 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe