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

C12H13ClN4O2 — CID 115395694

IUPAC3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN4O2/c1-8(2)6-16-7-14-15-12(16)9-3-10(13)5-11(4-9)17(18)19/h3-5,7-8H,6H2,1-2H3
InChIKeyPHPKHPYOWWFETF-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.16
Rot. Bonds4

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

3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115395694) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115395694
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN4O2/c1-8(2)6-16-7-14-15-12(16)9-3-10(13)5-11(4-9)17(18)19/h3-5,7-8H,6H2,1-2H3
InChIKeyPHPKHPYOWWFETF-UHFFFAOYSA-N
XLogP3.16
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.16
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 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-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

Related Compounds

3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395591
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395562
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
3-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115394797
3-(bromomethyl)-4-tert-butyl-5-(3-chloro-5-nitrophenyl)-1,2,4-triazole
CID 115399460
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115395713
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
CID 115394625
6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine
CID 162400298
3-(3-chloro-5-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395140
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395749

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115395694) is 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1-c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is PHPKHPYOWWFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-8(2)6-16-7-14-15-12(16)9-3-10(13)5-11(4-9)17(18)19/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 280.72 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115395694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).