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

C9H8N4O2 — CID 12877065

IUPAC3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C9H8N4O2/c1-7-10-6-12(11-7)8-2-4-9(5-3-8)13(14)15/h2-6H,1H3
InChIKeyKLPAMZUCOYOCSL-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.48
Rot. Bonds2

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

3-methyl-1-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 12877065) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
PubChem CID12877065
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C9H8N4O2/c1-7-10-6-12(11-7)8-2-4-9(5-3-8)13(14)15/h2-6H,1H3
InChIKeyKLPAMZUCOYOCSL-UHFFFAOYSA-N
XLogP1.48
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.48
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-methyl-3-nitrophenyl)-1,2,4-triazole
CID 166607561
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
CID 10377322
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
CID 118418725
3,4-dimethyl-1-(4-nitrophenyl)pyrrole
CID 794697
1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol
CID 142791226
N-[1-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615578
ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 145381536
3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
CID 13384024
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-1-(4-nitrophenyl)-1,2,4-triazole (CID 12877065) is 3-methyl-1-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-(4-nitrophenyl)-1,2,4-triazole is Cc1ncn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-methyl-1-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is KLPAMZUCOYOCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-7-10-6-12(11-7)8-2-4-9(5-3-8)13(14)15/h2-6H,1H3.
What are the key properties of 3-methyl-1-(4-nitrophenyl)-1,2,4-triazole?
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 204.19 g/mol, XLogP of 1.48, 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-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 12877065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).