2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C15H12N6OS — CID 648358

IUPAC2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1cccc(-n2c(SCC#N)nnc2-c2cnccn2)c1
InChIInChI=1S/C15H12N6OS/c1-22-12-4-2-3-11(9-12)21-14(13-10-17-6-7-18-13)19-20-15(21)23-8-5-16/h2-4,6-7,9-10H,8H2,1H3
InChIKeyCOXKXKIZROGSOV-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.35
Rot. Bonds5

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

2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 648358) has the molecular formula C15H12N6OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID648358
Molecular FormulaC15H12N6OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1cccc(-n2c(SCC#N)nnc2-c2cnccn2)c1
InChIInChI=1S/C15H12N6OS/c1-22-12-4-2-3-11(9-12)21-14(13-10-17-6-7-18-13)19-20-15(21)23-8-5-16/h2-4,6-7,9-10H,8H2,1H3
InChIKeyCOXKXKIZROGSOV-UHFFFAOYSA-N
XLogP2.35
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 648358) is 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COc1cccc(-n2c(SCC#N)nnc2-c2cnccn2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is COXKXKIZROGSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6OS/c1-22-12-4-2-3-11(9-12)21-14(13-10-17-6-7-18-13)19-20-15(21)23-8-5-16/h2-4,6-7,9-10H,8H2,1H3.
What are the key properties of 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 324.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 648358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).