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

C14H14BrN3OS2 — CID 8970535

IUPAC1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)s1
InChIInChI=1S/C14H14BrN3OS2/c15-12-6-5-11(21-12)10(19)7-20-14-17-16-13(8-1-2-8)18(14)9-3-4-9/h5-6,8-9H,1-4,7H2
InChIKeyJDCHDSOLQPBYNB-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.29
Rot. Bonds6

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

1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 8970535) has the molecular formula C14H14BrN3OS2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID8970535
Molecular FormulaC14H14BrN3OS2
Molecular Weight384.32 g/mol
Exact Mass382.98
IUPAC Name1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)s1
InChIInChI=1S/C14H14BrN3OS2/c15-12-6-5-11(21-12)10(19)7-20-14-17-16-13(8-1-2-8)18(14)9-3-4-9/h5-6,8-9H,1-4,7H2
InChIKeyJDCHDSOLQPBYNB-UHFFFAOYSA-N
XLogP4.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 9266852
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 9028689
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 9203938
1-(5-Bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7817700
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone
CID 9028298
1-(5-Bromothiophen-2-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16273041
1-(5-Bromothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16312528
N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3515256
N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4104145
N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4674454
2-[(4-Benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
CID 4790248
N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5074507

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 8970535) is 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is JDCHDSOLQPBYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS2/c15-12-6-5-11(21-12)10(19)7-20-14-17-16-13(8-1-2-8)18(14)9-3-4-9/h5-6,8-9H,1-4,7H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 384.32 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 8970535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).