3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole

C12H14N4O2 — CID 113301091

IUPAC3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1nncn1C(C)C
InChIInChI=1S/C12H14N4O2/c1-8(2)15-7-13-14-12(15)11-6-10(16(17)18)5-4-9(11)3/h4-8H,1-3H3
InChIKeyRWLYGWLNURNBIJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.74
Rot. Bonds3

About 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole

3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 113301091) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID113301091
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1nncn1C(C)C
InChIInChI=1S/C12H14N4O2/c1-8(2)15-7-13-14-12(15)11-6-10(16(17)18)5-4-9(11)3/h4-8H,1-3H3
InChIKeyRWLYGWLNURNBIJ-UHFFFAOYSA-N
XLogP2.74
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.74
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-methyl-3-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 115395412
3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62697003
[5-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944202
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488
N,4-diethyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazol-3-amine
CID 115945438
4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide
CID 113366508
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147
2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine
CID 62100019
5-(2-methyl-5-nitrophenyl)pyrimidine
CID 23503692
2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61378802
2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole
CID 63383926
5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 156635522

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole (CID 113301091) is 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole is Cc1ccc([N+](=O)[O-])cc1-c1nncn1C(C)C.
What is the InChIKey of 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is RWLYGWLNURNBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(2)15-7-13-14-12(15)11-6-10(16(17)18)5-4-9(11)3/h4-8H,1-3H3.
What are the key properties of 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole?
3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 246.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 113301091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).