(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone

C15H10N4O3 — CID 163853349

IUPAC(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1nncn1-c1ccccc1
InChIInChI=1S/C15H10N4O3/c20-14(11-5-4-8-13(9-11)19(21)22)15-17-16-10-18(15)12-6-2-1-3-7-12/h1-10H
InChIKeyOWFRWRBCUKDDDC-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.41
Rot. Bonds4

About (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone

(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone (PubChem CID 163853349) has the molecular formula C15H10N4O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone
PubChem CID163853349
Molecular FormulaC15H10N4O3
Molecular Weight294.27 g/mol
Exact Mass294.08
IUPAC Name(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1nncn1-c1ccccc1
InChIInChI=1S/C15H10N4O3/c20-14(11-5-4-8-13(9-11)19(21)22)15-17-16-10-18(15)12-6-2-1-3-7-12/h1-10H
InChIKeyOWFRWRBCUKDDDC-UHFFFAOYSA-N
XLogP2.41
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
4-(3-nitrobenzoyl)benzoic acid
CID 803392
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
1-(3-nitrophenyl)ethenol
CID 12600881
benzamide;3-nitrobenzoic acid
CID 139144379
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone (CID 163853349) is (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1)c1nncn1-c1ccccc1.
What is the InChIKey of (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is OWFRWRBCUKDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3/c20-14(11-5-4-8-13(9-11)19(21)22)15-17-16-10-18(15)12-6-2-1-3-7-12/h1-10H.
What are the key properties of (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone?
(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 294.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 163853349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).