N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20BrN5O2S — CID 6885500

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H20BrN5O2S/c1-3-26-19(15-6-10-17(28-2)11-7-15)24-25-20(26)29-13-18(27)23-22-12-14-4-8-16(21)9-5-14/h4-12H,3,13H2,1-2H3,(H,23,27)/b22-12+
InChIKeyVHJJTHOXIWGHSP-WSDLNYQXSA-N
MW474.38 g/mol
LogP3.98
Rot. Bonds8

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

N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6885500) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6885500
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H20BrN5O2S/c1-3-26-19(15-6-10-17(28-2)11-7-15)24-25-20(26)29-13-18(27)23-22-12-14-4-8-16(21)9-5-14/h4-12H,3,13H2,1-2H3,(H,23,27)/b22-12+
InChIKeyVHJJTHOXIWGHSP-WSDLNYQXSA-N
XLogP3.98
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylcyclohexyl)acetamide
CID 665003
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1260661
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2436265
2-((4-Allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(1-cyanocyclohexyl)propanamide
CID 2999630
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3379129
2-{[5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(4-methylpiperidin-1-YL)ethan-1-one
CID 7901546
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17431293
N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 25163788
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2525116
(2-{(E)-[({[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)hydrazono]methyl}phenoxy)acetic acid
CID 6882855
[4-Benzyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 991293
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2599254

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6885500) is N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VHJJTHOXIWGHSP-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-3-26-19(15-6-10-17(28-2)11-7-15)24-25-20(26)29-13-18(27)23-22-12-14-4-8-16(21)9-5-14/h4-12H,3,13H2,1-2H3,(H,23,27)/b22-12+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6885500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).