2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile

C19H13N5OS — CID 135727314

IUPAC2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2n1
InChIInChI=1S/C19H13N5OS/c20-10-11-26-19-22-18-21-15(13-6-2-1-3-7-13)12-16(24(18)23-19)14-8-4-5-9-17(14)25/h1-9,12,25H,11H2
InChIKeyAJZQTQVNXPMPDX-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.78
Rot. Bonds4

About 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile

2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 135727314) has the molecular formula C19H13N5OS and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID135727314
Molecular FormulaC19H13N5OS
Molecular Weight359.41 g/mol
Exact Mass359.08
IUPAC Name2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2n1
InChIInChI=1S/C19H13N5OS/c20-10-11-26-19-22-18-21-15(13-6-2-1-3-7-13)12-16(24(18)23-19)14-8-4-5-9-17(14)25/h1-9,12,25H,11H2
InChIKeyAJZQTQVNXPMPDX-UHFFFAOYSA-N
XLogP3.78
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 135727314) is 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile is N#CCSc1nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2n1.
What is the InChIKey of 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is AJZQTQVNXPMPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS/c20-10-11-26-19-22-18-21-15(13-6-2-1-3-7-13)12-16(24(18)23-19)14-8-4-5-9-17(14)25/h1-9,12,25H,11H2.
What are the key properties of 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 359.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-hydroxyphenyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 135727314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).