N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine

C9H9ClN4 — CID 6492078

IUPACN-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESClc1ccccc1CNc1ncn[nH]1
InChIInChI=1S/C9H9ClN4/c10-8-4-2-1-3-7(8)5-11-9-12-6-13-14-9/h1-4,6H,5H2,(H2,11,12,13,14)
InChIKeyQBNVXKDMCGYOOB-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.07
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine

N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 6492078) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID6492078
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC NameN-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESClc1ccccc1CNc1ncn[nH]1
InChIInChI=1S/C9H9ClN4/c10-8-4-2-1-3-7(8)5-11-9-12-6-13-14-9/h1-4,6H,5H2,(H2,11,12,13,14)
InChIKeyQBNVXKDMCGYOOB-UHFFFAOYSA-N
XLogP2.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 6492078) is N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine is Clc1ccccc1CNc1ncn[nH]1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is QBNVXKDMCGYOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-8-4-2-1-3-7(8)5-11-9-12-6-13-14-9/h1-4,6H,5H2,(H2,11,12,13,14).
What are the key properties of N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 208.65 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 6492078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).