N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C20H21N5O2S — CID 7991656

IUPACN-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCOc1ccc(/C=N\NC(=O)c2ccc(CSc3nncn3C)cc2)cc1
InChIInChI=1S/C20H21N5O2S/c1-3-27-18-10-6-15(7-11-18)12-21-23-19(26)17-8-4-16(5-9-17)13-28-20-24-22-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26)/b21-12-
InChIKeyYJSMQXGLEZLUIT-MTJSOVHGSA-N
MW395.49 g/mol
LogP3.27
Rot. Bonds8

About N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 7991656) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID7991656
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCOc1ccc(/C=N\NC(=O)c2ccc(CSc3nncn3C)cc2)cc1
InChIInChI=1S/C20H21N5O2S/c1-3-27-18-10-6-15(7-11-18)12-21-23-19(26)17-8-4-16(5-9-17)13-28-20-24-22-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26)/b21-12-
InChIKeyYJSMQXGLEZLUIT-MTJSOVHGSA-N
XLogP3.27
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.27
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

N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42991364
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42992686
2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 42991368
N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 3519227
N-[(4-ethoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 4850354
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9391598
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
4-ethoxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135472605
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 92535737
4-[(4-ethoxyphenoxy)methyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135849467

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 7991656) is N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CCOc1ccc(/C=N\NC(=O)c2ccc(CSc3nncn3C)cc2)cc1.
What is the InChIKey of N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is YJSMQXGLEZLUIT-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-27-18-10-6-15(7-11-18)12-21-23-19(26)17-8-4-16(5-9-17)13-28-20-24-22-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26)/b21-12-.
What are the key properties of N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 395.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 7991656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).