2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C16H14BrN5OS2 — CID 134064640

IUPAC2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1nc(SCC(=O)Nc2nccs2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN5OS2/c1-2-8-22-14(11-3-5-12(17)6-4-11)20-16(21-22)25-10-13(23)19-15-18-7-9-24-15/h2-7,9H,1,8,10H2,(H,18,19,23)
InChIKeyKZOWZSCQCHCUMI-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.08
Rot. Bonds7

About 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 134064640) has the molecular formula C16H14BrN5OS2 and a molecular weight of 436.36 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID134064640
Molecular FormulaC16H14BrN5OS2
Molecular Weight436.36 g/mol
Exact Mass434.98
IUPAC Name2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1nc(SCC(=O)Nc2nccs2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN5OS2/c1-2-8-22-14(11-3-5-12(17)6-4-11)20-16(21-22)25-10-13(23)19-15-18-7-9-24-15/h2-7,9H,1,8,10H2,(H,18,19,23)
InChIKeyKZOWZSCQCHCUMI-UHFFFAOYSA-N
XLogP4.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 134064640) is 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is C=CCn1nc(SCC(=O)Nc2nccs2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is KZOWZSCQCHCUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5OS2/c1-2-8-22-14(11-3-5-12(17)6-4-11)20-16(21-22)25-10-13(23)19-15-18-7-9-24-15/h2-7,9H,1,8,10H2,(H,18,19,23).
What are the key properties of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 436.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 134064640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).