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

C20H21N5O2S — CID 2340600

IUPACN-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCOc1ccccc1C=NNC(=O)c1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C20H21N5O2S/c1-3-27-18-7-5-4-6-17(18)12-21-23-19(26)16-10-8-15(9-11-16)13-28-20-24-22-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26)
InChIKeyIEZZYIDEGRVQAK-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.27
Rot. Bonds8

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

N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 2340600) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID2340600
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCOc1ccccc1C=NNC(=O)c1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C20H21N5O2S/c1-3-27-18-7-5-4-6-17(18)12-21-23-19(26)16-10-8-15(9-11-16)13-28-20-24-22-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26)
InChIKeyIEZZYIDEGRVQAK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 2340600) is N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CCOc1ccccc1C=NNC(=O)c1ccc(CSc2nncn2C)cc1.
What is the InChIKey of N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is IEZZYIDEGRVQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-27-18-7-5-4-6-17(18)12-21-23-19(26)16-10-8-15(9-11-16)13-28-20-24-22-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26).
What are the key properties of N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(2-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-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 2340600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).