1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one

C14H18N6OS — CID 645648

IUPAC1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
SMILESCSc1nnc(-c2cnccn2)n1CCCN1CCCC1=O
InChIInChI=1S/C14H18N6OS/c1-22-14-18-17-13(11-10-15-5-6-16-11)20(14)9-3-8-19-7-2-4-12(19)21/h5-6,10H,2-4,7-9H2,1H3
InChIKeyCYIXIVBBEOQSNU-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.47
Rot. Bonds6

About 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one

1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one (PubChem CID 645648) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
PubChem CID645648
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
SMILESCSc1nnc(-c2cnccn2)n1CCCN1CCCC1=O
InChIInChI=1S/C14H18N6OS/c1-22-14-18-17-13(11-10-15-5-6-16-11)20(14)9-3-8-19-7-2-4-12(19)21/h5-6,10H,2-4,7-9H2,1H3
InChIKeyCYIXIVBBEOQSNU-UHFFFAOYSA-N
XLogP1.47
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one (CID 645648) is 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one is CSc1nnc(-c2cnccn2)n1CCCN1CCCC1=O.
What is the InChIKey of 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The InChIKey is CYIXIVBBEOQSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-22-14-18-17-13(11-10-15-5-6-16-11)20(14)9-3-8-19-7-2-4-12(19)21/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one has a molecular weight of 318.41 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one is sourced from PubChem (CID 645648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).