1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one

C14H14N4O2 — CID 140877559

IUPAC1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
SMILES[C-]#[N+]c1ccc(OC)cc1-n1cnc(C(=O)C(C)C)n1
InChIInChI=1S/C14H14N4O2/c1-9(2)13(19)14-16-8-18(17-14)12-7-10(20-4)5-6-11(12)15-3/h5-9H,1-2,4H3
InChIKeyJYALXGDAABZQTL-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.67
Rot. Bonds4

About 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one

1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one (PubChem CID 140877559) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
PubChem CID140877559
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
SMILES[C-]#[N+]c1ccc(OC)cc1-n1cnc(C(=O)C(C)C)n1
InChIInChI=1S/C14H14N4O2/c1-9(2)13(19)14-16-8-18(17-14)12-7-10(20-4)5-6-11(12)15-3/h5-9H,1-2,4H3
InChIKeyJYALXGDAABZQTL-UHFFFAOYSA-N
XLogP2.67
TPSA61.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one 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

1-(2-fluoro-5-methoxyphenyl)-2-methylpropan-1-one
CID 83388472
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102
2-tert-butyl-1-isocyano-4-methoxybenzene
CID 168769400
N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide
CID 159785938
2-(6-methoxybenzimidazol-1-yl)acetic acid
CID 84778979
1-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-one
CID 160879816
2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid
CID 107461164
4-[(6-methoxybenzimidazol-1-yl)methyl]benzoic acid
CID 100986935
N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
CID 24968309
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-N-[2-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-methylamino]ethyl]acetamide
CID 170857907
1-(2,5-dimethoxyphenyl)-2-propan-2-ylimidazole
CID 56875587

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one (CID 140877559) is 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one is [C-]#[N+]c1ccc(OC)cc1-n1cnc(C(=O)C(C)C)n1.
What is the InChIKey of 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one?
The InChIKey is JYALXGDAABZQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9(2)13(19)14-16-8-18(17-14)12-7-10(20-4)5-6-11(12)15-3/h5-9H,1-2,4H3.
What are the key properties of 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one?
1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one has a molecular weight of 270.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 140877559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).