2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C17H14N4OS — CID 3167004

IUPAC2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H14N4OS/c18-11-12-23-17-20-19-16(13-22-15-9-5-2-6-10-15)21(17)14-7-3-1-4-8-14/h1-10H,12-13H2
InChIKeyDPCLCSVUTDYVOW-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.46
Rot. Bonds6

About 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3167004) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3167004
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H14N4OS/c18-11-12-23-17-20-19-16(13-22-15-9-5-2-6-10-15)21(17)14-7-3-1-4-8-14/h1-10H,12-13H2
InChIKeyDPCLCSVUTDYVOW-UHFFFAOYSA-N
XLogP3.46
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3167004) is 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(COc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is DPCLCSVUTDYVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c18-11-12-23-17-20-19-16(13-22-15-9-5-2-6-10-15)21(17)14-7-3-1-4-8-14/h1-10H,12-13H2.
What are the key properties of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 322.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3167004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).