1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile

C10H9N5 — CID 62951615

IUPAC1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccccc2CN)n1
InChIInChI=1S/C10H9N5/c11-5-8-3-1-2-4-9(8)15-7-13-10(6-12)14-15/h1-4,7H,5,11H2
InChIKeyDQNUPVGGAOMFDD-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.60
Rot. Bonds2

About 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile

1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62951615) has the molecular formula C10H9N5 and a molecular weight of 199.22 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62951615
Molecular FormulaC10H9N5
Molecular Weight199.22 g/mol
Exact Mass199.09
IUPAC Name1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccccc2CN)n1
InChIInChI=1S/C10H9N5/c11-5-8-3-1-2-4-9(8)15-7-13-10(6-12)14-15/h1-4,7H,5,11H2
InChIKeyDQNUPVGGAOMFDD-UHFFFAOYSA-N
XLogP0.60
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile (CID 62951615) is 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccccc2CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is DQNUPVGGAOMFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5/c11-5-8-3-1-2-4-9(8)15-7-13-10(6-12)14-15/h1-4,7H,5,11H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 199.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62951615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).