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

C12H20N4OS — CID 1451236

IUPAC2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC2)n1C
InChIInChI=1S/C12H20N4OS/c1-3-6-10-13-14-12(15(10)2)18-9-11(17)16-7-4-5-8-16/h3-9H2,1-2H3
InChIKeyKDMUZYWCIFMKFT-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.48
Rot. Bonds5

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

2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1451236) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1451236
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC2)n1C
InChIInChI=1S/C12H20N4OS/c1-3-6-10-13-14-12(15(10)2)18-9-11(17)16-7-4-5-8-16/h3-9H2,1-2H3
InChIKeyKDMUZYWCIFMKFT-UHFFFAOYSA-N
XLogP1.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1451236) is 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is CCCc1nnc(SCC(=O)N2CCCC2)n1C.
What is the InChIKey of 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is KDMUZYWCIFMKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-3-6-10-13-14-12(15(10)2)18-9-11(17)16-7-4-5-8-16/h3-9H2,1-2H3.
What are the key properties of 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 268.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1451236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).