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

C20H18BrN5O2S — CID 135559197

IUPAC2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESC=CCn1c(SCC(=O)N/N=C/c2ccc(O)cc2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C20H18BrN5O2S/c1-2-10-26-19(15-4-3-5-16(21)11-15)24-25-20(26)29-13-18(28)23-22-12-14-6-8-17(27)9-7-14/h2-9,11-12,27H,1,10,13H2,(H,23,28)/b22-12+
InChIKeyFOTZNXVCZPRLGO-WSDLNYQXSA-N
MW472.37 g/mol
LogP3.84
Rot. Bonds8

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

2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135559197) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135559197
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Name2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESC=CCn1c(SCC(=O)N/N=C/c2ccc(O)cc2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C20H18BrN5O2S/c1-2-10-26-19(15-4-3-5-16(21)11-15)24-25-20(26)29-13-18(28)23-22-12-14-6-8-17(27)9-7-14/h2-9,11-12,27H,1,10,13H2,(H,23,28)/b22-12+
InChIKeyFOTZNXVCZPRLGO-WSDLNYQXSA-N
XLogP3.84
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (CID 135559197) is 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is C=CCn1c(SCC(=O)N/N=C/c2ccc(O)cc2)nnc1-c1cccc(Br)c1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is FOTZNXVCZPRLGO-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c1-2-10-26-19(15-4-3-5-16(21)11-15)24-25-20(26)29-13-18(28)23-22-12-14-6-8-17(27)9-7-14/h2-9,11-12,27H,1,10,13H2,(H,23,28)/b22-12+.
What are the key properties of 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 472.37 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135559197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).