1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole

C9H7ClN4O2 — CID 716376

IUPAC1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C9H7ClN4O2/c10-8-4-2-1-3-7(8)5-13-6-11-9(12-13)14(15)16/h1-4,6H,5H2
InChIKeyDOYLZOLXEWBCKM-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.89
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole

1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole (PubChem CID 716376) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
PubChem CID716376
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C9H7ClN4O2/c10-8-4-2-1-3-7(8)5-13-6-11-9(12-13)14(15)16/h1-4,6H,5H2
InChIKeyDOYLZOLXEWBCKM-UHFFFAOYSA-N
XLogP1.89
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole (CID 716376) is 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The InChIKey is DOYLZOLXEWBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-8-4-2-1-3-7(8)5-13-6-11-9(12-13)14(15)16/h1-4,6H,5H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole has a molecular weight of 238.63 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 716376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).