1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile

C13H10ClFN4O — CID 82195385

IUPAC1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)c(Cl)c2)c1C1CCCO1
InChIInChI=1S/C13H10ClFN4O/c14-9-6-8(3-4-10(9)15)19-13(11(7-16)17-18-19)12-2-1-5-20-12/h3-4,6,12H,1-2,5H2
InChIKeyBRBBNRMFKGBENF-UHFFFAOYSA-N
MW292.70 g/mol
LogP2.78
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile

1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile (PubChem CID 82195385) has the molecular formula C13H10ClFN4O and a molecular weight of 292.70 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
PubChem CID82195385
Molecular FormulaC13H10ClFN4O
Molecular Weight292.70 g/mol
Exact Mass292.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)c(Cl)c2)c1C1CCCO1
InChIInChI=1S/C13H10ClFN4O/c14-9-6-8(3-4-10(9)15)19-13(11(7-16)17-18-19)12-2-1-5-20-12/h3-4,6,12H,1-2,5H2
InChIKeyBRBBNRMFKGBENF-UHFFFAOYSA-N
XLogP2.78
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82200758
1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82199653
1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82203405
1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
CID 82195388
1-ethyl-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82207234
1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
CID 82196675
1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
CID 94937335
[1-(3-chlorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82200344
5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
CID 82204244
[1-(3-fluorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82197026
[1-(5-chloro-2-methylphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82196348
1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82208236

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile (CID 82195385) is 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(F)c(Cl)c2)c1C1CCCO1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The InChIKey is BRBBNRMFKGBENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O/c14-9-6-8(3-4-10(9)15)19-13(11(7-16)17-18-19)12-2-1-5-20-12/h3-4,6,12H,1-2,5H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile has a molecular weight of 292.70 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82195385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).