4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

C8H13N5OS — CID 168659703

IUPAC4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CN)CC2=O)n1
InChIInChI=1S/C8H13N5OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4,9H2,1H3,(H,10,11,12)
InChIKeyOETNUJMDEMCJAS-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.16
Rot. Bonds3

About 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (PubChem CID 168659703) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
PubChem CID168659703
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CN)CC2=O)n1
InChIInChI=1S/C8H13N5OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4,9H2,1H3,(H,10,11,12)
InChIKeyOETNUJMDEMCJAS-UHFFFAOYSA-N
XLogP-0.16
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (CID 168659703) is 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is CSc1n[nH]c(N2CC(CN)CC2=O)n1.
What is the InChIKey of 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The InChIKey is OETNUJMDEMCJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4,9H2,1H3,(H,10,11,12).
What are the key properties of 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one has a molecular weight of 227.29 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168659703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).