4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one

C16H15BrN4O2S — CID 7638166

IUPAC4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one
SMILESNn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccco1
InChIInChI=1S/C16H15BrN4O2S/c17-12-7-5-11(6-8-12)13(22)3-2-10-24-16-20-19-15(21(16)18)14-4-1-9-23-14/h1,4-9H,2-3,10,18H2
InChIKeyGTPWIHOPIMJEFR-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.77
Rot. Bonds7

About 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one

4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one (PubChem CID 7638166) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one
PubChem CID7638166
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one
SMILESNn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccco1
InChIInChI=1S/C16H15BrN4O2S/c17-12-7-5-11(6-8-12)13(22)3-2-10-24-16-20-19-15(21(16)18)14-4-1-9-23-14/h1,4-9H,2-3,10,18H2
InChIKeyGTPWIHOPIMJEFR-UHFFFAOYSA-N
XLogP3.77
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one with MolForge

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Related Compounds

1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 60626117
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
CID 1423394
1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 17423623
2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 118047591
3-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17047526
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 134046005
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 8581500
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 4822072
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4852586
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7273135
1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 112784279

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one?
The IUPAC name of 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one (CID 7638166) is 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one.
What is the SMILES notation for 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one?
The canonical SMILES for 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one is Nn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccco1.
What is the InChIKey of 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one?
The InChIKey is GTPWIHOPIMJEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c17-12-7-5-11(6-8-12)13(22)3-2-10-24-16-20-19-15(21(16)18)14-4-1-9-23-14/h1,4-9H,2-3,10,18H2.
What are the key properties of 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one?
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one has a molecular weight of 407.29 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one is sourced from PubChem (CID 7638166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).