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

C12H12N4O2 — CID 115394156

IUPAC4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nncn2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-8-2-3-9(6-11(8)16(17)18)12-14-13-7-15(12)10-4-5-10/h2-3,6-7,10H,4-5H2,1H3
InChIKeyLOBVPPHKAVBYMO-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.50
Rot. Bonds3

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

4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole (PubChem CID 115394156) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole
PubChem CID115394156
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nncn2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-8-2-3-9(6-11(8)16(17)18)12-14-13-7-15(12)10-4-5-10/h2-3,6-7,10H,4-5H2,1H3
InChIKeyLOBVPPHKAVBYMO-UHFFFAOYSA-N
XLogP2.50
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.50
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-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline
CID 62711941
4-cyclopropyl-3-(3,4-dimethylphenyl)-1,2,4-triazole
CID 115394164
2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110904
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate
CID 171656330
4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
CID 39035457
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole
CID 141430346
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole (CID 115394156) is 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole is Cc1ccc(-c2nncn2C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole?
The InChIKey is LOBVPPHKAVBYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8-2-3-9(6-11(8)16(17)18)12-14-13-7-15(12)10-4-5-10/h2-3,6-7,10H,4-5H2,1H3.
What are the key properties of 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole?
4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole has a molecular weight of 244.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 115394156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).