5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile

C13H13FN4 — CID 82196454

IUPAC5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1ccccc1F
InChIInChI=1S/C13H13FN4/c1-2-3-7-13-11(9-15)16-17-18(13)12-8-5-4-6-10(12)14/h4-6,8H,2-3,7H2,1H3
InChIKeySRTAWCJVDXVZET-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.62
Rot. Bonds4

About 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile

5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile (PubChem CID 82196454) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
PubChem CID82196454
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1ccccc1F
InChIInChI=1S/C13H13FN4/c1-2-3-7-13-11(9-15)16-17-18(13)12-8-5-4-6-10(12)14/h4-6,8H,2-3,7H2,1H3
InChIKeySRTAWCJVDXVZET-UHFFFAOYSA-N
XLogP2.62
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82196375
[5-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
CID 82196453
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
CID 82196980
5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
CID 82197876
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203488
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole
CID 70990591
5-(4-chlorophenyl)-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196524
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
5-(2-cyclohexylethyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 94935763

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile (CID 82196454) is 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile is CCCCc1c(C#N)nnn1-c1ccccc1F.
What is the InChIKey of 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile?
The InChIKey is SRTAWCJVDXVZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-2-3-7-13-11(9-15)16-17-18(13)12-8-5-4-6-10(12)14/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile?
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82196454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).