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

C9H14N4OS — CID 2343993

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1cnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C9H14N4OS/c1-12-7-10-11-9(12)15-6-8(14)13-4-2-3-5-13/h7H,2-6H2,1H3
InChIKeyDGJJVNBMEIOSBU-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.53
Rot. Bonds3

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2343993) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2343993
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1cnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C9H14N4OS/c1-12-7-10-11-9(12)15-6-8(14)13-4-2-3-5-13/h7H,2-6H2,1H3
InChIKeyDGJJVNBMEIOSBU-UHFFFAOYSA-N
XLogP0.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2343993) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Cn1cnnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DGJJVNBMEIOSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-12-7-10-11-9(12)15-6-8(14)13-4-2-3-5-13/h7H,2-6H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 226.30 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2343993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).