2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile

C9H8N6OS — CID 107551443

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
SMILESCCn1c(Sc2nccc(C#N)n2)n[nH]c1=O
InChIInChI=1S/C9H8N6OS/c1-2-15-8(16)13-14-9(15)17-7-11-4-3-6(5-10)12-7/h3-4H,2H2,1H3,(H,13,16)
InChIKeyWYISQXGMOSAAMF-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.40
Rot. Bonds3

About 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile (PubChem CID 107551443) has the molecular formula C9H8N6OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
PubChem CID107551443
Molecular FormulaC9H8N6OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
SMILESCCn1c(Sc2nccc(C#N)n2)n[nH]c1=O
InChIInChI=1S/C9H8N6OS/c1-2-15-8(16)13-14-9(15)17-7-11-4-3-6(5-10)12-7/h3-4H,2H2,1H3,(H,13,16)
InChIKeyWYISQXGMOSAAMF-UHFFFAOYSA-N
XLogP0.40
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile (CID 107551443) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile is CCn1c(Sc2nccc(C#N)n2)n[nH]c1=O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile?
The InChIKey is WYISQXGMOSAAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6OS/c1-2-15-8(16)13-14-9(15)17-7-11-4-3-6(5-10)12-7/h3-4H,2H2,1H3,(H,13,16).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile has a molecular weight of 248.27 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107551443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).