1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile

C12H10ClFN4 — CID 121262887

IUPAC1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1c(-n2cc(C#N)nn2)ccc(Cl)c1F
InChIInChI=1S/C12H10ClFN4/c1-7(2)11-10(4-3-9(13)12(11)14)18-6-8(5-15)16-17-18/h3-4,6-7H,1-2H3
InChIKeyNDUNELZOJUOGPM-UHFFFAOYSA-N
MW264.69 g/mol
LogP3.05
Rot. Bonds2

About 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile

1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile (PubChem CID 121262887) has the molecular formula C12H10ClFN4 and a molecular weight of 264.69 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile
PubChem CID121262887
Molecular FormulaC12H10ClFN4
Molecular Weight264.69 g/mol
Exact Mass264.06
IUPAC Name1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1c(-n2cc(C#N)nn2)ccc(Cl)c1F
InChIInChI=1S/C12H10ClFN4/c1-7(2)11-10(4-3-9(13)12(11)14)18-6-8(5-15)16-17-18/h3-4,6-7H,1-2H3
InChIKeyNDUNELZOJUOGPM-UHFFFAOYSA-N
XLogP3.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile (CID 121262887) is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile is CC(C)c1c(-n2cc(C#N)nn2)ccc(Cl)c1F.
What is the InChIKey of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile?
The InChIKey is NDUNELZOJUOGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4/c1-7(2)11-10(4-3-9(13)12(11)14)18-6-8(5-15)16-17-18/h3-4,6-7H,1-2H3.
What are the key properties of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile?
1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile has a molecular weight of 264.69 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 121262887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).