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

C18H13FN4S — CID 16620289

IUPAC2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN4S/c19-16-8-5-13(6-9-16)7-10-17-21-18(23-22-17)24-12-15-4-2-1-3-14(15)11-20/h1-10H,12H2,(H,21,22,23)/b10-7+
InChIKeyBMTHSBWLTFODRY-JXMROGBWSA-N
MW336.40 g/mol
LogP4.28
Rot. Bonds5

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

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 16620289) has the molecular formula C18H13FN4S and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID16620289
Molecular FormulaC18H13FN4S
Molecular Weight336.40 g/mol
Exact Mass336.08
IUPAC Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN4S/c19-16-8-5-13(6-9-16)7-10-17-21-18(23-22-17)24-12-15-4-2-1-3-14(15)11-20/h1-10H,12H2,(H,21,22,23)/b10-7+
InChIKeyBMTHSBWLTFODRY-JXMROGBWSA-N
XLogP4.28
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 16620289) is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is BMTHSBWLTFODRY-JXMROGBWSA-N. The full InChI is InChI=1S/C18H13FN4S/c19-16-8-5-13(6-9-16)7-10-17-21-18(23-22-17)24-12-15-4-2-1-3-14(15)11-20/h1-10H,12H2,(H,21,22,23)/b10-7+.
What are the key properties of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 336.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 16620289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).