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

C10H16N4OS — CID 5134631

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1cnnc1SCCC(=O)N1CCCC1
InChIInChI=1S/C10H16N4OS/c1-13-8-11-12-10(13)16-7-4-9(15)14-5-2-3-6-14/h8H,2-7H2,1H3
InChIKeyHFQXAWCLBVZEBQ-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.92
Rot. Bonds4

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

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 5134631) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID5134631
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1cnnc1SCCC(=O)N1CCCC1
InChIInChI=1S/C10H16N4OS/c1-13-8-11-12-10(13)16-7-4-9(15)14-5-2-3-6-14/h8H,2-7H2,1H3
InChIKeyHFQXAWCLBVZEBQ-UHFFFAOYSA-N
XLogP0.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
CID 9619326
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16308489
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 2343993
2-[(2-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 86790560
3-ethyl-2-[(4H-1,2,4-triazol-4-yl)imino]-1,3-thiazolidin-4-one
CID 1485048
1-(azepan-1-yl)-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 2389479
2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)-1-(piperidin-1-yl)ethanone
CID 2962917
1-[4-(1-Methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one
CID 154511699
N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3980864
1-(Azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 4027157
N,N-diethyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide
CID 4372157
N-cyclohexyl-N-methyl-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4519795

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 5134631) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is Cn1cnnc1SCCC(=O)N1CCCC1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HFQXAWCLBVZEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-13-8-11-12-10(13)16-7-4-9(15)14-5-2-3-6-14/h8H,2-7H2,1H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 240.33 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 5134631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).