1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole

C12H10N4 — CID 123772514

IUPAC1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole
SMILES[C-]#[N+]c1cc(C=C)cc(C)c1-n1cncn1
InChIInChI=1S/C12H10N4/c1-4-10-5-9(2)12(11(6-10)13-3)16-8-14-7-15-16/h4-8H,1H2,2H3
InChIKeyZOTXEVYHOJMSFX-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.77
Rot. Bonds2

About 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole

1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole (PubChem CID 123772514) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole
PubChem CID123772514
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole
SMILES[C-]#[N+]c1cc(C=C)cc(C)c1-n1cncn1
InChIInChI=1S/C12H10N4/c1-4-10-5-9(2)12(11(6-10)13-3)16-8-14-7-15-16/h4-8H,1H2,2H3
InChIKeyZOTXEVYHOJMSFX-UHFFFAOYSA-N
XLogP2.77
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-2-(1,2,4-triazol-1-yl)phenol
CID 11805507
1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole
CID 173038498
3-isocyano-2-(1,2,4-triazol-1-yl)pyridine
CID 58973004
3-methyl-2-(1,2,4-triazol-1-yl)benzenecarboximidamide
CID 107110466
6-ethenyl-8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 167620295
1-ethenyl-1,2,4-triazole
CID 565261
1-(4-propa-1,2-dienylphenyl)-1,2,4-triazole
CID 91552562
1,3,5-tris(ethenyl)benzene
CID 10219562
2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 75382308
1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole
CID 105405915
1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
CID 107085675
4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid
CID 57007872

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole (CID 123772514) is 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole is [C-]#[N+]c1cc(C=C)cc(C)c1-n1cncn1.
What is the InChIKey of 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole?
The InChIKey is ZOTXEVYHOJMSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c1-4-10-5-9(2)12(11(6-10)13-3)16-8-14-7-15-16/h4-8H,1H2,2H3.
What are the key properties of 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole?
1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole has a molecular weight of 210.24 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 123772514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).