1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C13H10BrN3O2S2 — CID 18132789

IUPAC1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1Cc1ccco1)c1ccc(Br)s1
InChIInChI=1S/C13H10BrN3O2S2/c14-12-4-3-11(21-12)10(18)7-20-13-16-15-8-17(13)6-9-2-1-5-19-9/h1-5,8H,6-7H2
InChIKeyHRFUYLBGRYUEOX-UHFFFAOYSA-N
MW384.28 g/mol
LogP3.72
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 18132789) has the molecular formula C13H10BrN3O2S2 and a molecular weight of 384.28 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID18132789
Molecular FormulaC13H10BrN3O2S2
Molecular Weight384.28 g/mol
Exact Mass382.94
IUPAC Name1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1Cc1ccco1)c1ccc(Br)s1
InChIInChI=1S/C13H10BrN3O2S2/c14-12-4-3-11(21-12)10(18)7-20-13-16-15-8-17(13)6-9-2-1-5-19-9/h1-5,8H,6-7H2
InChIKeyHRFUYLBGRYUEOX-UHFFFAOYSA-N
XLogP3.72
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 18132828
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132822
1-(2,5-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47016643
1-(5-bromothiophen-2-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2676461
N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55485023
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 17435078
N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 17472920
N-(2,6-diethylphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46407045
1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132820
N-(4-tert-butylphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17469658
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18132764
N-(2,4-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17435197

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 18132789) is 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nncn1Cc1ccco1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HRFUYLBGRYUEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S2/c14-12-4-3-11(21-12)10(18)7-20-13-16-15-8-17(13)6-9-2-1-5-19-9/h1-5,8H,6-7H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 384.28 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 18132789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).