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

C9H7N5 — CID 61176978

IUPAC4-(3-amino-1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cnc(N)n2)cc1
InChIInChI=1S/C9H7N5/c10-5-7-1-3-8(4-2-7)14-6-12-9(11)13-14/h1-4,6H,(H2,11,13)
InChIKeyNLYLKDLZPSAKAZ-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.72
Rot. Bonds1

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

4-(3-amino-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 61176978) has the molecular formula C9H7N5 and a molecular weight of 185.19 g/mol. Its IUPAC name is 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-1,2,4-triazol-1-yl)benzonitrile
PubChem CID61176978
Molecular FormulaC9H7N5
Molecular Weight185.19 g/mol
Exact Mass185.07
IUPAC Name4-(3-amino-1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cnc(N)n2)cc1
InChIInChI=1S/C9H7N5/c10-5-7-1-3-8(4-2-7)14-6-12-9(11)13-14/h1-4,6H,(H2,11,13)
InChIKeyNLYLKDLZPSAKAZ-UHFFFAOYSA-N
XLogP0.72
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile (CID 61176978) is 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile is N#Cc1ccc(-n2cnc(N)n2)cc1.
What is the InChIKey of 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is NLYLKDLZPSAKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5/c10-5-7-1-3-8(4-2-7)14-6-12-9(11)13-14/h1-4,6H,(H2,11,13).
What are the key properties of 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile?
4-(3-amino-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 185.19 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 61176978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).