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

C9H15N5OS — CID 47158207

IUPAC2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1c(N)nnc1SCC(=O)N1CCCC1
InChIInChI=1S/C9H15N5OS/c1-13-8(10)11-12-9(13)16-6-7(15)14-4-2-3-5-14/h2-6H2,1H3,(H2,10,11)
InChIKeyZFFOATOLRAAACO-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.11
Rot. Bonds3

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

2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 47158207) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID47158207
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1c(N)nnc1SCC(=O)N1CCCC1
InChIInChI=1S/C9H15N5OS/c1-13-8(10)11-12-9(13)16-6-7(15)14-4-2-3-5-14/h2-6H2,1H3,(H2,10,11)
InChIKeyZFFOATOLRAAACO-UHFFFAOYSA-N
XLogP0.11
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 47158207) is 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Cn1c(N)nnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZFFOATOLRAAACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-13-8(10)11-12-9(13)16-6-7(15)14-4-2-3-5-14/h2-6H2,1H3,(H2,10,11).
What are the key properties of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 241.32 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 47158207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).