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

153
Patents

282.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10118 162.3
[M+Na]+ 305.08312 176.0
[M-H]- 281.08662 169.0
[M+NH4]+ 300.12772 172.5
[M+K]+ 321.05706 166.6
[M+H-H2O]+ 265.09116 154.8
[M+HCOO]- 327.09210 179.6
[M+CH3COO]- 341.10775 173.8
[M+Na-2H]- 303.06857 164.7
[M]+ 282.09335 165.1
[M]- 282.09445 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