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

C13H6ClFN4O — CID 82195388

IUPAC1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)c(Cl)c2)c1-c1ccco1
InChIInChI=1S/C13H6ClFN4O/c14-9-6-8(3-4-10(9)15)19-13(11(7-16)17-18-19)12-2-1-5-20-12/h1-6H
InChIKeyICNDLJNJWPUQBA-UHFFFAOYSA-N
MW288.67 g/mol
LogP3.19
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile (PubChem CID 82195388) has the molecular formula C13H6ClFN4O and a molecular weight of 288.67 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
PubChem CID82195388
Molecular FormulaC13H6ClFN4O
Molecular Weight288.67 g/mol
Exact Mass288.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)c(Cl)c2)c1-c1ccco1
InChIInChI=1S/C13H6ClFN4O/c14-9-6-8(3-4-10(9)15)19-13(11(7-16)17-18-19)12-2-1-5-20-12/h1-6H
InChIKeyICNDLJNJWPUQBA-UHFFFAOYSA-N
XLogP3.19
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
CID 94938070
5-(furan-2-yl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82197960
N-[3-[4-cyano-5-(furan-2-yl)triazol-1-yl]phenyl]acetamide
CID 82199343
1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
CID 94940131
1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82195385
5-(furan-2-yl)-1-(2-methoxyphenyl)triazole-4-carbonitrile
CID 82199008
[1-(4-chlorophenyl)-5-(furan-2-yl)triazol-4-yl]methanol
CID 82200760
1-(4-chlorophenyl)-5-(furan-2-yl)triazole-4-carboxylic acid
CID 17015040
[1-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)triazol-4-yl]methanol
CID 82196667
5-(3,4-difluorophenyl)-1-(3-fluorophenyl)triazole-4-carbonitrile
CID 82197102
5-(4-chlorophenyl)-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196524
5-(2-chlorophenyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82198010

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile (CID 82195388) is 1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(F)c(Cl)c2)c1-c1ccco1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile?
The InChIKey is ICNDLJNJWPUQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN4O/c14-9-6-8(3-4-10(9)15)19-13(11(7-16)17-18-19)12-2-1-5-20-12/h1-6H.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile?
1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile has a molecular weight of 288.67 g/mol, XLogP of 3.19, 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-(furan-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82195388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).