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

C10H10N4O2 — CID 166607561

IUPAC3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole
SMILESCc1ncn(-c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H10N4O2/c1-7-3-4-9(5-10(7)14(15)16)13-6-11-8(2)12-13/h3-6H,1-2H3
InChIKeyUYYNRTGASCJWSS-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.79
Rot. Bonds2

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

3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole (PubChem CID 166607561) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole
PubChem CID166607561
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole
SMILESCc1ncn(-c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H10N4O2/c1-7-3-4-9(5-10(7)14(15)16)13-6-11-8(2)12-13/h3-6H,1-2H3
InChIKeyUYYNRTGASCJWSS-UHFFFAOYSA-N
XLogP1.79
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.79
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-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
4-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-5-nitropyridine
CID 166607488
1-(4-methyl-3-nitrophenyl)pyrrole
CID 883573
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
1,4-dimethyl-2-nitrobenzene
CID 20849377
1-(4-methyl-3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-amine
CID 102942644
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 62910930
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
4-methyl-3-nitrophenol
CID 16271

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole (CID 166607561) is 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole is Cc1ncn(-c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole?
The InChIKey is UYYNRTGASCJWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-7-3-4-9(5-10(7)14(15)16)13-6-11-8(2)12-13/h3-6H,1-2H3.
What are the key properties of 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole?
3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole has a molecular weight of 218.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 166607561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).