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

C12H14N4O2 — CID 139350400

IUPAC4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
SMILESCC(Cc1nncn1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c1-9(6-12-14-13-8-15(12)2)10-4-3-5-11(7-10)16(17)18/h3-5,7-9H,6H2,1-2H3
InChIKeySAQKWTLIAZEBDD-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.07
Rot. Bonds4

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

4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole (PubChem CID 139350400) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
PubChem CID139350400
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
SMILESCC(Cc1nncn1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c1-9(6-12-14-13-8-15(12)2)10-4-3-5-11(7-10)16(17)18/h3-5,7-9H,6H2,1-2H3
InChIKeySAQKWTLIAZEBDD-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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

4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 150471175
CID 166557762
CID 166557762
3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350886
4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
CID 139350280
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708
4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-1H-pyridin-2-one
CID 139350433
3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole
CID 164869042
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide
CID 71972626
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole (CID 139350400) is 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole is CC(Cc1nncn1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole?
The InChIKey is SAQKWTLIAZEBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9(6-12-14-13-8-15(12)2)10-4-3-5-11(7-10)16(17)18/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole?
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole has a molecular weight of 246.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole is sourced from PubChem (CID 139350400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).