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

C11H10BrN3O2S2 — CID 9346837

IUPAC3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(Br)s1
InChIInChI=1S/C11H10BrN3O2S2/c12-9-4-3-8(19-9)7(16)5-18-11-14-13-10(17)15(11)6-1-2-6/h3-4,6H,1-2,5H2,(H,13,17)
InChIKeyBTOMXUIIBOFSET-UHFFFAOYSA-N
MW360.26 g/mol
LogP2.71
Rot. Bonds5

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

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 9346837) has the molecular formula C11H10BrN3O2S2 and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID9346837
Molecular FormulaC11H10BrN3O2S2
Molecular Weight360.26 g/mol
Exact Mass358.94
IUPAC Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(Br)s1
InChIInChI=1S/C11H10BrN3O2S2/c12-9-4-3-8(19-9)7(16)5-18-11-14-13-10(17)15(11)6-1-2-6/h3-4,6H,1-2,5H2,(H,13,17)
InChIKeyBTOMXUIIBOFSET-UHFFFAOYSA-N
XLogP2.71
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 52.71
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-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 9346837) is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(Br)s1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is BTOMXUIIBOFSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S2/c12-9-4-3-8(19-9)7(16)5-18-11-14-13-10(17)15(11)6-1-2-6/h3-4,6H,1-2,5H2,(H,13,17).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 360.26 g/mol, XLogP of 2.71, 5 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-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).