1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile

C17H13FN4O — CID 94946362

IUPAC1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
SMILESCOc1cccc(-c2c(C#N)nnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C17H13FN4O/c1-23-15-7-3-5-13(9-15)17-16(10-19)20-21-22(17)11-12-4-2-6-14(18)8-12/h2-9H,11H2,1H3
InChIKeyFPFUQVRXIPIDEA-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.01
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile

1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile (PubChem CID 94946362) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
PubChem CID94946362
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
SMILESCOc1cccc(-c2c(C#N)nnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C17H13FN4O/c1-23-15-7-3-5-13(9-15)17-16(10-19)20-21-22(17)11-12-4-2-6-14(18)8-12/h2-9H,11H2,1H3
InChIKeyFPFUQVRXIPIDEA-UHFFFAOYSA-N
XLogP3.01
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile 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

5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795
[1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine
CID 94946400
1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 82207275
1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94943388
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 54300581
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 82211495
1-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82203545
5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211759
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile (CID 94946362) is 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile is COc1cccc(-c2c(C#N)nnn2Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile?
The InChIKey is FPFUQVRXIPIDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c1-23-15-7-3-5-13(9-15)17-16(10-19)20-21-22(17)11-12-4-2-6-14(18)8-12/h2-9H,11H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile?
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile has a molecular weight of 308.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94946362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).