3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C11H12BrN3O2S2 — CID 2652062

IUPAC3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(Br)s2)n[nH]c1=O
InChIInChI=1S/C11H12BrN3O2S2/c1-2-5-15-10(17)13-14-11(15)18-6-7(16)8-3-4-9(12)19-8/h3-4H,2,5-6H2,1H3,(H,13,17)
InChIKeyVETSWSVTHAOGRQ-UHFFFAOYSA-N
MW362.27 g/mol
LogP2.78
Rot. Bonds6

About 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2652062) has the molecular formula C11H12BrN3O2S2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2652062
Molecular FormulaC11H12BrN3O2S2
Molecular Weight362.27 g/mol
Exact Mass360.96
IUPAC Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(Br)s2)n[nH]c1=O
InChIInChI=1S/C11H12BrN3O2S2/c1-2-5-15-10(17)13-14-11(15)18-6-7(16)8-3-4-9(12)19-8/h3-4H,2,5-6H2,1H3,(H,13,17)
InChIKeyVETSWSVTHAOGRQ-UHFFFAOYSA-N
XLogP2.78
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 2652062) is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2ccc(Br)s2)n[nH]c1=O.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is VETSWSVTHAOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S2/c1-2-5-15-10(17)13-14-11(15)18-6-7(16)8-3-4-9(12)19-8/h3-4H,2,5-6H2,1H3,(H,13,17).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 362.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2652062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).