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

C13H13BrN4OS — CID 660934

IUPAC2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1cccc(Br)c1
InChIInChI=1S/C13H13BrN4OS/c1-2-6-18-12(9-4-3-5-10(14)7-9)16-17-13(18)20-8-11(15)19/h2-5,7H,1,6,8H2,(H2,15,19)
InChIKeyUVMNPBQHIHVPAG-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.47
Rot. Bonds6

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

2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 660934) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID660934
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1cccc(Br)c1
InChIInChI=1S/C13H13BrN4OS/c1-2-6-18-12(9-4-3-5-10(14)7-9)16-17-13(18)20-8-11(15)19/h2-5,7H,1,6,8H2,(H2,15,19)
InChIKeyUVMNPBQHIHVPAG-UHFFFAOYSA-N
XLogP2.47
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 660934) is 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(N)=O)nnc1-c1cccc(Br)c1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UVMNPBQHIHVPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c1-2-6-18-12(9-4-3-5-10(14)7-9)16-17-13(18)20-8-11(15)19/h2-5,7H,1,6,8H2,(H2,15,19).
What are the key properties of 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 353.25 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 660934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).