2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile

C17H12N4S — CID 2870544

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C17H12N4S/c18-11-12-22-17-19-15(13-7-3-1-4-8-13)16(20-21-17)14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyNGOJXXLIRPWZJK-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.82
Rot. Bonds4

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile (PubChem CID 2870544) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
PubChem CID2870544
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C17H12N4S/c18-11-12-22-17-19-15(13-7-3-1-4-8-13)16(20-21-17)14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyNGOJXXLIRPWZJK-UHFFFAOYSA-N
XLogP3.82
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile (CID 2870544) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile?
The InChIKey is NGOJXXLIRPWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S/c18-11-12-22-17-19-15(13-7-3-1-4-8-13)16(20-21-17)14-9-5-2-6-10-14/h1-10H,12H2.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile has a molecular weight of 304.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 2870544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).