4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C13H13FN4S — CID 42124674

IUPAC4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCC(C)n1cnnc1SCc1cc(C#N)ccc1F
InChIInChI=1S/C13H13FN4S/c1-9(2)18-8-16-17-13(18)19-7-11-5-10(6-15)3-4-12(11)14/h3-5,8-9H,7H2,1-2H3
InChIKeyIFGMKAHPAQIQIT-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.16
Rot. Bonds4

About 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 42124674) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID42124674
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCC(C)n1cnnc1SCc1cc(C#N)ccc1F
InChIInChI=1S/C13H13FN4S/c1-9(2)18-8-16-17-13(18)19-7-11-5-10(6-15)3-4-12(11)14/h3-5,8-9H,7H2,1-2H3
InChIKeyIFGMKAHPAQIQIT-UHFFFAOYSA-N
XLogP3.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 42124674) is 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is CC(C)n1cnnc1SCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is IFGMKAHPAQIQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-9(2)18-8-16-17-13(18)19-7-11-5-10(6-15)3-4-12(11)14/h3-5,8-9H,7H2,1-2H3.
What are the key properties of 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42124674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).