4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile

C9H7N5 — CID 10487761

IUPAC4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(N)n[nH]2)cc1
InChIInChI=1S/C9H7N5/c10-5-6-1-3-7(4-2-6)8-12-9(11)14-13-8/h1-4H,(H3,11,12,13,14)
InChIKeyWIHAZVZBOZFDFD-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.93
Rot. Bonds1

About 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile

4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile (PubChem CID 10487761) has the molecular formula C9H7N5 and a molecular weight of 185.19 g/mol. Its IUPAC name is 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile
PubChem CID10487761
Molecular FormulaC9H7N5
Molecular Weight185.19 g/mol
Exact Mass185.07
IUPAC Name4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(N)n[nH]2)cc1
InChIInChI=1S/C9H7N5/c10-5-6-1-3-7(4-2-6)8-12-9(11)14-13-8/h1-4H,(H3,11,12,13,14)
InChIKeyWIHAZVZBOZFDFD-UHFFFAOYSA-N
XLogP0.93
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
1H-1,2,4-Triazole, 5-phenyl-
CID 18786
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
CID 222304
3-(4-chlorophenyl)-1H-1,2,4-triazol-5-amine
CID 691412
3,5-Diphenyl-4H-1,2,4-triazol-4-amine
CID 229821
Mls003115328
CID 318161
5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
CID 652295
5-(2-bromophenyl)-4H-1,2,4-triazol-3-amine
CID 2859280
5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine
CID 5064432
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 2147143

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile?
The IUPAC name of 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile (CID 10487761) is 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile.
What is the SMILES notation for 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile?
The canonical SMILES for 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile is N#Cc1ccc(-c2nc(N)n[nH]2)cc1.
What is the InChIKey of 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile?
The InChIKey is WIHAZVZBOZFDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5/c10-5-6-1-3-7(4-2-6)8-12-9(11)14-13-8/h1-4H,(H3,11,12,13,14).
What are the key properties of 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile?
4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile has a molecular weight of 185.19 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile is sourced from PubChem (CID 10487761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).