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

C16H10ClFN4 — CID 94943388

IUPAC1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2cccc(Cl)c2)c1-c1cccc(F)c1
InChIInChI=1S/C16H10ClFN4/c17-13-5-1-3-11(7-13)10-22-16(15(9-19)20-21-22)12-4-2-6-14(18)8-12/h1-8H,10H2
InChIKeyXSVMFWBDAUIQDX-UHFFFAOYSA-N
MW312.74 g/mol
LogP3.66
Rot. Bonds3

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

1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile (PubChem CID 94943388) has the molecular formula C16H10ClFN4 and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
PubChem CID94943388
Molecular FormulaC16H10ClFN4
Molecular Weight312.74 g/mol
Exact Mass312.06
IUPAC Name1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2cccc(Cl)c2)c1-c1cccc(F)c1
InChIInChI=1S/C16H10ClFN4/c17-13-5-1-3-11(7-13)10-22-16(15(9-19)20-21-22)12-4-2-6-14(18)8-12/h1-8H,10H2
InChIKeyXSVMFWBDAUIQDX-UHFFFAOYSA-N
XLogP3.66
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 82211495
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 54300581
1-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82203545
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
1-[(3-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82203628
5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile
CID 94946038
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211759

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile (CID 94943388) is 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile is N#Cc1nnn(Cc2cccc(Cl)c2)c1-c1cccc(F)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile?
The InChIKey is XSVMFWBDAUIQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4/c17-13-5-1-3-11(7-13)10-22-16(15(9-19)20-21-22)12-4-2-6-14(18)8-12/h1-8H,10H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile?
1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile has a molecular weight of 312.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94943388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).