1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole

C10H10N4O2 — CID 674555

IUPAC1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
SMILESCc1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H10N4O2/c1-8-2-4-9(5-3-8)6-13-7-11-10(12-13)14(15)16/h2-5,7H,6H2,1H3
InChIKeyYGVUADRDPKKSRW-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.54
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole

1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole (PubChem CID 674555) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
PubChem CID674555
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
SMILESCc1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H10N4O2/c1-8-2-4-9(5-3-8)6-13-7-11-10(12-13)14(15)16/h2-5,7H,6H2,1H3
InChIKeyYGVUADRDPKKSRW-UHFFFAOYSA-N
XLogP1.54
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole (CID 674555) is 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole is Cc1ccc(Cn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole?
The InChIKey is YGVUADRDPKKSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-8-2-4-9(5-3-8)6-13-7-11-10(12-13)14(15)16/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole?
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole has a molecular weight of 218.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 674555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).