N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H12BrN5O2S — CID 3696741

IUPACN-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc(C=NNC(=O)CSc2ncn[nH]2)cc1Br
InChIInChI=1S/C12H12BrN5O2S/c1-20-10-3-2-8(4-9(10)13)5-15-17-11(19)6-21-12-14-7-16-18-12/h2-5,7H,6H2,1H3,(H,17,19)(H,14,16,18)
InChIKeyIXILZBJIUVCYNC-UHFFFAOYSA-N
MW370.23 g/mol
LogP1.82
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 3696741) has the molecular formula C12H12BrN5O2S and a molecular weight of 370.23 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID3696741
Molecular FormulaC12H12BrN5O2S
Molecular Weight370.23 g/mol
Exact Mass368.99
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc(C=NNC(=O)CSc2ncn[nH]2)cc1Br
InChIInChI=1S/C12H12BrN5O2S/c1-20-10-3-2-8(4-9(10)13)5-15-17-11(19)6-21-12-14-7-16-18-12/h2-5,7H,6H2,1H3,(H,17,19)(H,14,16,18)
InChIKeyIXILZBJIUVCYNC-UHFFFAOYSA-N
XLogP1.82
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110337603
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 869638
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1185603
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
CID 6887297
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884807
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061232
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 19165696
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19165701
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 5448376
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6891737
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6868277

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 3696741) is N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is COc1ccc(C=NNC(=O)CSc2ncn[nH]2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is IXILZBJIUVCYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2S/c1-20-10-3-2-8(4-9(10)13)5-15-17-11(19)6-21-12-14-7-16-18-12/h2-5,7H,6H2,1H3,(H,17,19)(H,14,16,18).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 370.23 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 3696741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).