1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole

C15H11ClN4O2 — CID 784675

IUPAC1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1c(Cl)cccc1-n1ncnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11ClN4O2/c1-10-13(16)3-2-4-14(10)19-15(17-9-18-19)11-5-7-12(8-6-11)20(21)22/h2-9H,1H3
InChIKeyMKTKGQLCBQIBFT-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.80
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole

1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 784675) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole
PubChem CID784675
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1c(Cl)cccc1-n1ncnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11ClN4O2/c1-10-13(16)3-2-4-14(10)19-15(17-9-18-19)11-5-7-12(8-6-11)20(21)22/h2-9H,1H3
InChIKeyMKTKGQLCBQIBFT-UHFFFAOYSA-N
XLogP3.80
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole (CID 784675) is 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole is Cc1c(Cl)cccc1-n1ncnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is MKTKGQLCBQIBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-10-13(16)3-2-4-14(10)19-15(17-9-18-19)11-5-7-12(8-6-11)20(21)22/h2-9H,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole?
1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 314.73 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 784675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).