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

C12H14N4O2 — CID 115395672

IUPAC4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-9(2)7-15-8-13-14-12(15)10-5-3-4-6-11(10)16(17)18/h3-6,8-9H,7H2,1-2H3
InChIKeyOIAIWFUYZQYGNY-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.51
Rot. Bonds4

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

4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole (PubChem CID 115395672) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
PubChem CID115395672
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-9(2)7-15-8-13-14-12(15)10-5-3-4-6-11(10)16(17)18/h3-6,8-9H,7H2,1-2H3
InChIKeyOIAIWFUYZQYGNY-UHFFFAOYSA-N
XLogP2.51
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.51
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 4-(2-methylpropyl)-3-(2-nitrophenyl)-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-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395562
3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501
3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113403238
3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395694
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115395713
2-methoxy-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 115395550
4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
CID 115394724
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
5-(2-nitrophenyl)-1-propan-2-ylpyrazole
CID 22493341
2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]quinoline
CID 115395568
3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 113301331
4-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 103123745

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole (CID 115395672) is 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole is CC(C)Cn1cnnc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole?
The InChIKey is OIAIWFUYZQYGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9(2)7-15-8-13-14-12(15)10-5-3-4-6-11(10)16(17)18/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole?
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole has a molecular weight of 246.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 115395672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).