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

C11H11N3O2S2 — CID 9346827

IUPAC4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1cccs1
InChIInChI=1S/C11H11N3O2S2/c15-8(9-2-1-5-17-9)6-18-11-13-12-10(16)14(11)7-3-4-7/h1-2,5,7H,3-4,6H2,(H,12,16)
InChIKeyOBALQGKOTLHFCS-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.94
Rot. Bonds5

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

4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 9346827) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID9346827
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1cccs1
InChIInChI=1S/C11H11N3O2S2/c15-8(9-2-1-5-17-9)6-18-11-13-12-10(16)14(11)7-3-4-7/h1-2,5,7H,3-4,6H2,(H,12,16)
InChIKeyOBALQGKOTLHFCS-UHFFFAOYSA-N
XLogP1.94
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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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
3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8630387
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
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-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 8441960
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 8442051
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9346837
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347027

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 9346827) is 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C1CC1)c1cccs1.
What is the InChIKey of 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is OBALQGKOTLHFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c15-8(9-2-1-5-17-9)6-18-11-13-12-10(16)14(11)7-3-4-7/h1-2,5,7H,3-4,6H2,(H,12,16).
What are the key properties of 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 281.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).