2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile

C18H15FN4 — CID 167835616

IUPAC2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile
SMILESCC(C)c1ccc(-n2cc(-c3ccc(C#N)c(F)c3)nn2)cc1
InChIInChI=1S/C18H15FN4/c1-12(2)13-5-7-16(8-6-13)23-11-18(21-22-23)14-3-4-15(10-20)17(19)9-14/h3-9,11-12H,1-2H3
InChIKeyRTSCGRWOMOEVIW-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.07
Rot. Bonds3

About 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile

2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile (PubChem CID 167835616) has the molecular formula C18H15FN4 and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile
PubChem CID167835616
Molecular FormulaC18H15FN4
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile
SMILESCC(C)c1ccc(-n2cc(-c3ccc(C#N)c(F)c3)nn2)cc1
InChIInChI=1S/C18H15FN4/c1-12(2)13-5-7-16(8-6-13)23-11-18(21-22-23)14-3-4-15(10-20)17(19)9-14/h3-9,11-12H,1-2H3
InChIKeyRTSCGRWOMOEVIW-UHFFFAOYSA-N
XLogP4.07
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile (CID 167835616) is 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile is CC(C)c1ccc(-n2cc(-c3ccc(C#N)c(F)c3)nn2)cc1.
What is the InChIKey of 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile?
The InChIKey is RTSCGRWOMOEVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4/c1-12(2)13-5-7-16(8-6-13)23-11-18(21-22-23)14-3-4-15(10-20)17(19)9-14/h3-9,11-12H,1-2H3.
What are the key properties of 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile?
2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile has a molecular weight of 306.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile is sourced from PubChem (CID 167835616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).