N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H10BrN5OS — CID 6882266

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN5OS/c12-9-3-1-8(2-4-9)5-14-16-10(18)6-19-11-13-7-15-17-11/h1-5,7H,6H2,(H,16,18)(H,13,15,17)/b14-5+
InChIKeyMDJAIGFMLWHWJL-LHHJGKSTSA-N
MW340.21 g/mol
LogP1.81
Rot. Bonds5

About N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 6882266) has the molecular formula C11H10BrN5OS and a molecular weight of 340.21 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID6882266
Molecular FormulaC11H10BrN5OS
Molecular Weight340.21 g/mol
Exact Mass338.98
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN5OS/c12-9-3-1-8(2-4-9)5-14-16-10(18)6-19-11-13-7-15-17-11/h1-5,7H,6H2,(H,16,18)(H,13,15,17)/b14-5+
InChIKeyMDJAIGFMLWHWJL-LHHJGKSTSA-N
XLogP1.81
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(4-Bromophenyl)methyl]thio]-1H-1,2,4-triazole
CID 719022
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6882589
N'-(4-fluorobenzylidene)-2-(1H-1,2,4-triazol-5-ylthio)acetohydrazide
CID 6895221
N-[(E)-(4-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71455771
N-[(E)-(2-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71459449
N-[(E)-(3-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71462932
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 869638
N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 869766
2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 56827210
N'-[(E)-(4-bromophenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 6884730
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5413863
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 5413921

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 6882266) is N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is MDJAIGFMLWHWJL-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H10BrN5OS/c12-9-3-1-8(2-4-9)5-14-16-10(18)6-19-11-13-7-15-17-11/h1-5,7H,6H2,(H,16,18)(H,13,15,17)/b14-5+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 340.21 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 6882266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).