(4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone

C10H8N4O3 — CID 20648034

IUPAC(4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1ccc(C(=O)n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O3/c1-7-2-3-8(9(4-7)14(16)17)10(15)13-6-11-5-12-13/h2-6H,1H3
InChIKeyLFVSCZVWRXPUDO-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.18
Rot. Bonds2

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

(4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 20648034) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone
PubChem CID20648034
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name(4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1ccc(C(=O)n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O3/c1-7-2-3-8(9(4-7)14(16)17)10(15)13-6-11-5-12-13/h2-6H,1H3
InChIKeyLFVSCZVWRXPUDO-UHFFFAOYSA-N
XLogP1.18
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.18
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 (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-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

1-(5-methyl-2-nitrophenyl)-1,2,4-triazole
CID 71289883
4-methyl-2-nitrophenolate
CID 6989903
(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone
CID 969165
sodium 4-methyl-2-nitrophenolate
CID 12989561
1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
CID 133389749
1,4-dimethyl-2-nitrobenzene
CID 20849377
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529803
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
1-deuteriooxy-4-methyl-2-nitrobenzene
CID 138396001

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone (CID 20648034) is (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone is Cc1ccc(C(=O)n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is LFVSCZVWRXPUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c1-7-2-3-8(9(4-7)14(16)17)10(15)13-6-11-5-12-13/h2-6H,1H3.
What are the key properties of (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone?
(4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 232.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-nitrophenyl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 20648034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).