5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine

C9H9ClN4 — CID 3310784

IUPAC5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(Cc2ccccc2Cl)n1
InChIInChI=1S/C9H9ClN4/c10-7-4-2-1-3-6(7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyKPVCYYIFDMVTRV-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.63
Rot. Bonds2

About 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine

5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 3310784) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID3310784
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(Cc2ccccc2Cl)n1
InChIInChI=1S/C9H9ClN4/c10-7-4-2-1-3-6(7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyKPVCYYIFDMVTRV-UHFFFAOYSA-N
XLogP1.63
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine (CID 3310784) is 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(Cc2ccccc2Cl)n1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is KPVCYYIFDMVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-7-4-2-1-3-6(7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14).
What are the key properties of 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 208.65 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 3310784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).