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

C13H11FN4 — CID 82211759

IUPAC5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2cccc(F)c2)c1C1CC1
InChIInChI=1S/C13H11FN4/c14-11-3-1-2-9(6-11)8-18-13(10-4-5-10)12(7-15)16-17-18/h1-3,6,10H,4-5,8H2
InChIKeyXSQFHGPVCHGKFD-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.21
Rot. Bonds3

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

5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 82211759) has the molecular formula C13H11FN4 and a molecular weight of 242.26 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
PubChem CID82211759
Molecular FormulaC13H11FN4
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC Name5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2cccc(F)c2)c1C1CC1
InChIInChI=1S/C13H11FN4/c14-11-3-1-2-9(6-11)8-18-13(10-4-5-10)12(7-15)16-17-18/h1-3,6,10H,4-5,8H2
InChIKeyXSQFHGPVCHGKFD-UHFFFAOYSA-N
XLogP2.21
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 82204197
[5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazol-4-yl]methanol
CID 82211758
5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 54300581
1-benzyl-5-cyclohexyltriazole-4-carbonitrile
CID 82203030
5-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795
[5-cyclohexyl-1-[(3-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 82211827
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
CID 82204141
4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid
CID 82203757
1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94943388
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile (CID 82211759) is 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile is N#Cc1nnn(Cc2cccc(F)c2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is XSQFHGPVCHGKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4/c14-11-3-1-2-9(6-11)8-18-13(10-4-5-10)12(7-15)16-17-18/h1-3,6,10H,4-5,8H2.
What are the key properties of 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 242.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82211759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).