2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C20H19FN4S — CID 3262928

IUPAC2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCC(C)Cn1c(SCc2ccccc2C#N)nnc1-c1ccccc1F
InChIInChI=1S/C20H19FN4S/c1-14(2)12-25-19(17-9-5-6-10-18(17)21)23-24-20(25)26-13-16-8-4-3-7-15(16)11-22/h3-10,14H,12-13H2,1-2H3
InChIKeyJKLXAPZEWVHLTH-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.90
Rot. Bonds6

About 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 3262928) has the molecular formula C20H19FN4S and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID3262928
Molecular FormulaC20H19FN4S
Molecular Weight366.47 g/mol
Exact Mass366.13
IUPAC Name2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCC(C)Cn1c(SCc2ccccc2C#N)nnc1-c1ccccc1F
InChIInChI=1S/C20H19FN4S/c1-14(2)12-25-19(17-9-5-6-10-18(17)21)23-24-20(25)26-13-16-8-4-3-7-15(16)11-22/h3-10,14H,12-13H2,1-2H3
InChIKeyJKLXAPZEWVHLTH-UHFFFAOYSA-N
XLogP4.90
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 3262928) is 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CC(C)Cn1c(SCc2ccccc2C#N)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is JKLXAPZEWVHLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4S/c1-14(2)12-25-19(17-9-5-6-10-18(17)21)23-24-20(25)26-13-16-8-4-3-7-15(16)11-22/h3-10,14H,12-13H2,1-2H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 366.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3262928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).