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

C18H18BrN3OS2 — CID 2531011

IUPAC1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
SMILESCCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H18BrN3OS2/c1-2-22-17(16-6-4-11-24-16)20-21-18(22)25-12-3-5-15(23)13-7-9-14(19)10-8-13/h4,6-11H,2-3,5,12H2,1H3
InChIKeySCRKXKQWIXEOMB-UHFFFAOYSA-N
MW436.40 g/mol
LogP5.54
Rot. Bonds8

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

1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 2531011) has the molecular formula C18H18BrN3OS2 and a molecular weight of 436.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
PubChem CID2531011
Molecular FormulaC18H18BrN3OS2
Molecular Weight436.40 g/mol
Exact Mass435.01
IUPAC Name1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
SMILESCCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H18BrN3OS2/c1-2-22-17(16-6-4-11-24-16)20-21-18(22)25-12-3-5-15(23)13-7-9-14(19)10-8-13/h4,6-11H,2-3,5,12H2,1H3
InChIKeySCRKXKQWIXEOMB-UHFFFAOYSA-N
XLogP5.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 2531011) is 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is CCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1cccs1.
What is the InChIKey of 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The InChIKey is SCRKXKQWIXEOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3OS2/c1-2-22-17(16-6-4-11-24-16)20-21-18(22)25-12-3-5-15(23)13-7-9-14(19)10-8-13/h4,6-11H,2-3,5,12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 436.40 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 2531011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).