1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile

C11H8ClFN4 — CID 134535132

IUPAC1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile
SMILESCCc1c(-n2cc(C#N)nn2)ccc(Cl)c1F
InChIInChI=1S/C11H8ClFN4/c1-2-8-10(4-3-9(12)11(8)13)17-6-7(5-14)15-16-17/h3-4,6H,2H2,1H3
InChIKeyAQRHVFVGSVWAPP-UHFFFAOYSA-N
MW250.66 g/mol
LogP2.49
Rot. Bonds2

About 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile

1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile (PubChem CID 134535132) has the molecular formula C11H8ClFN4 and a molecular weight of 250.66 g/mol. Its IUPAC name is 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile
PubChem CID134535132
Molecular FormulaC11H8ClFN4
Molecular Weight250.66 g/mol
Exact Mass250.04
IUPAC Name1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile
SMILESCCc1c(-n2cc(C#N)nn2)ccc(Cl)c1F
InChIInChI=1S/C11H8ClFN4/c1-2-8-10(4-3-9(12)11(8)13)17-6-7(5-14)15-16-17/h3-4,6H,2H2,1H3
InChIKeyAQRHVFVGSVWAPP-UHFFFAOYSA-N
XLogP2.49
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile (CID 134535132) is 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile is CCc1c(-n2cc(C#N)nn2)ccc(Cl)c1F.
What is the InChIKey of 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile?
The InChIKey is AQRHVFVGSVWAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4/c1-2-8-10(4-3-9(12)11(8)13)17-6-7(5-14)15-16-17/h3-4,6H,2H2,1H3.
What are the key properties of 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile?
1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile has a molecular weight of 250.66 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-ethyl-3-fluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 134535132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).