4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C18H16N4OS — CID 4880737

IUPAC4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2n[nH]c(=O)n2CCc2ccccc2)cc1
InChIInChI=1S/C18H16N4OS/c19-12-15-6-8-16(9-7-15)13-24-18-21-20-17(23)22(18)11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2,(H,20,23)
InChIKeyDHFYDRIKVKEKFN-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.98
Rot. Bonds6

About 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 4880737) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID4880737
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2n[nH]c(=O)n2CCc2ccccc2)cc1
InChIInChI=1S/C18H16N4OS/c19-12-15-6-8-16(9-7-15)13-24-18-21-20-17(23)22(18)11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2,(H,20,23)
InChIKeyDHFYDRIKVKEKFN-UHFFFAOYSA-N
XLogP2.98
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 4880737) is 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2n[nH]c(=O)n2CCc2ccccc2)cc1.
What is the InChIKey of 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is DHFYDRIKVKEKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c19-12-15-6-8-16(9-7-15)13-24-18-21-20-17(23)22(18)11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2,(H,20,23).
What are the key properties of 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 336.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4880737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).