3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole

C12H14N4O2 — CID 113301331

IUPAC3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1-c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-3-7-15-8-13-14-12(15)10-6-4-5-9(2)11(10)16(17)18/h4-6,8H,3,7H2,1-2H3
InChIKeyJHTXRLNZFQQJRK-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.57
Rot. Bonds4

About 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole

3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole (PubChem CID 113301331) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole
PubChem CID113301331
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1-c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-3-7-15-8-13-14-12(15)10-6-4-5-9(2)11(10)16(17)18/h4-6,8H,3,7H2,1-2H3
InChIKeyJHTXRLNZFQQJRK-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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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Related Compounds

3-(3-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115395003
5-(4-propyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
CID 62694495
4-ethyl-3-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115394918
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115395940
4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 62694681
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
[4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396283
3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
CID 115399185
3-(2,5-difluorophenyl)-4-propyl-1,2,4-triazole
CID 115395120
2-(4-propyl-1,2,4-triazol-3-yl)pyridine
CID 115394967
4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
CID 115394724

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole (CID 113301331) is 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole is CCCn1cnnc1-c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole?
The InChIKey is JHTXRLNZFQQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-7-15-8-13-14-12(15)10-6-4-5-9(2)11(10)16(17)18/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole?
3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole has a molecular weight of 246.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113301331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).