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

C14H15FN4 — CID 82203488

IUPAC5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C14H15FN4/c1-2-3-4-14-13(9-16)17-18-19(14)10-11-5-7-12(15)8-6-11/h5-8H,2-4,10H2,1H3
InChIKeyUXKQRVZRUHCBSM-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.68
Rot. Bonds5

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

5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 82203488) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
PubChem CID82203488
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C14H15FN4/c1-2-3-4-14-13(9-16)17-18-19(14)10-11-5-7-12(15)8-6-11/h5-8H,2-4,10H2,1H3
InChIKeyUXKQRVZRUHCBSM-UHFFFAOYSA-N
XLogP2.68
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-butyl-1-[(4-fluorophenyl)methyl]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-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203184
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203530
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486
5-ethyl-1-[(4-fluorophenyl)methyl]triazol-4-amine
CID 79542224
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
1-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82203545

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile (CID 82203488) is 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile is CCCCc1c(C#N)nnn1Cc1ccc(F)cc1.
What is the InChIKey of 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is UXKQRVZRUHCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-2-3-4-14-13(9-16)17-18-19(14)10-11-5-7-12(15)8-6-11/h5-8H,2-4,10H2,1H3.
What are the key properties of 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82203488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).