2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C10H16N4OS — CID 1451161

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1nnc(SCC(=O)N2CCCC2)n1C
InChIInChI=1S/C10H16N4OS/c1-8-11-12-10(13(8)2)16-7-9(15)14-5-3-4-6-14/h3-7H2,1-2H3
InChIKeyQCPGXIZBZOZBJQ-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.84
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1451161) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1451161
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1nnc(SCC(=O)N2CCCC2)n1C
InChIInChI=1S/C10H16N4OS/c1-8-11-12-10(13(8)2)16-7-9(15)14-5-3-4-6-14/h3-7H2,1-2H3
InChIKeyQCPGXIZBZOZBJQ-UHFFFAOYSA-N
XLogP0.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1451161) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1nnc(SCC(=O)N2CCCC2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QCPGXIZBZOZBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-8-11-12-10(13(8)2)16-7-9(15)14-5-3-4-6-14/h3-7H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 240.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1451161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).