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

C16H14N4O2 — CID 60617431

IUPAC1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H14N4O2/c1-12-2-4-13(5-3-12)10-19-11-17-16(18-19)14-6-8-15(9-7-14)20(21)22/h2-9,11H,10H2,1H3
InChIKeyYWULMVSADLDEHR-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.21
Rot. Bonds4

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

1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 60617431) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
PubChem CID60617431
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H14N4O2/c1-12-2-4-13(5-3-12)10-19-11-17-16(18-19)14-6-8-15(9-7-14)20(21)22/h2-9,11H,10H2,1H3
InChIKeyYWULMVSADLDEHR-UHFFFAOYSA-N
XLogP3.21
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.21
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

1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617747
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617632
1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile
CID 2981508
propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate
CID 115601911
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
N-ethyl-2-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]prop-2-en-1-amine
CID 103072949
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617723
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole (CID 60617431) is 1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole is Cc1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is YWULMVSADLDEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-12-2-4-13(5-3-12)10-19-11-17-16(18-19)14-6-8-15(9-7-14)20(21)22/h2-9,11H,10H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole?
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 294.31 g/mol, XLogP of 3.21, 4 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-(4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 60617431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).