3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C11H13N3O2S2 — CID 8630387

IUPAC3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cccs2)n[nH]c1=O
InChIInChI=1S/C11H13N3O2S2/c1-2-5-14-10(16)12-13-11(14)18-7-8(15)9-4-3-6-17-9/h3-4,6H,2,5,7H2,1H3,(H,12,16)
InChIKeyZFNQMARNQJFAGG-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.02
Rot. Bonds6

About 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8630387) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8630387
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cccs2)n[nH]c1=O
InChIInChI=1S/C11H13N3O2S2/c1-2-5-14-10(16)12-13-11(14)18-7-8(15)9-4-3-6-17-9/h3-4,6H,2,5,7H2,1H3,(H,12,16)
InChIKeyZFNQMARNQJFAGG-UHFFFAOYSA-N
XLogP2.02
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8612023
4-[2-Oxo-2-(2-thienyl)ethyl]-2,4-dihydro-3h-1,2,4-tri-azol-3-one
CID 129766667
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2404047
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2652062
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8488460
4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 17448872
N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophene-2-carboxamide
CID 8391205
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-butyl-1H-1,2,4-triazol-5-one
CID 8439050
4-butyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 8439131
3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 8439271
3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 8440571
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 8441960

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8630387) is 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2cccs2)n[nH]c1=O.
What is the InChIKey of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZFNQMARNQJFAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-2-5-14-10(16)12-13-11(14)18-7-8(15)9-4-3-6-17-9/h3-4,6H,2,5,7H2,1H3,(H,12,16).
What are the key properties of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8630387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).