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

C12H9Br2N5OS2 — CID 4775683

IUPAC1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)n2cc(Br)cn2)nnc1-c1cc(Br)cs1
InChIInChI=1S/C12H9Br2N5OS2/c1-18-11(9-2-7(13)5-21-9)16-17-12(18)22-6-10(20)19-4-8(14)3-15-19/h2-5H,6H2,1H3
InChIKeyVKSNLJBIJDXUKB-UHFFFAOYSA-N
MW463.18 g/mol
LogP3.70
Rot. Bonds4

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

1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4775683) has the molecular formula C12H9Br2N5OS2 and a molecular weight of 463.18 g/mol. Its IUPAC name is 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4775683
Molecular FormulaC12H9Br2N5OS2
Molecular Weight463.18 g/mol
Exact Mass460.86
IUPAC Name1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)n2cc(Br)cn2)nnc1-c1cc(Br)cs1
InChIInChI=1S/C12H9Br2N5OS2/c1-18-11(9-2-7(13)5-21-9)16-17-12(18)22-6-10(20)19-4-8(14)3-15-19/h2-5H,6H2,1H3
InChIKeyVKSNLJBIJDXUKB-UHFFFAOYSA-N
XLogP3.70
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 5253520
2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 4502663
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19581281
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4776144
methyl 2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19717651
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4500186
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 2192859
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7793269

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4775683) is 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)n2cc(Br)cn2)nnc1-c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VKSNLJBIJDXUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N5OS2/c1-18-11(9-2-7(13)5-21-9)16-17-12(18)22-6-10(20)19-4-8(14)3-15-19/h2-5H,6H2,1H3.
What are the key properties of 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 463.18 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4775683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).