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

C20H21N5O3S — CID 6901413

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc1OC
InChIInChI=1S/C20H21N5O3S/c1-25-13-22-24-20(25)29-12-14-4-7-16(8-5-14)19(26)23-21-11-15-6-9-17(27-2)18(10-15)28-3/h4-11,13H,12H2,1-3H3,(H,23,26)/b21-11+
InChIKeyHPEOZNYYIWOKHE-SRZZPIQSSA-N
MW411.49 g/mol
LogP2.89
Rot. Bonds8

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 6901413) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID6901413
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc1OC
InChIInChI=1S/C20H21N5O3S/c1-25-13-22-24-20(25)29-12-14-4-7-16(8-5-14)19(26)23-21-11-15-6-9-17(27-2)18(10-15)28-3/h4-11,13H,12H2,1-3H3,(H,23,26)/b21-11+
InChIKeyHPEOZNYYIWOKHE-SRZZPIQSSA-N
XLogP2.89
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 6901413) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is HPEOZNYYIWOKHE-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-25-13-22-24-20(25)29-12-14-4-7-16(8-5-14)19(26)23-21-11-15-6-9-17(27-2)18(10-15)28-3/h4-11,13H,12H2,1-3H3,(H,23,26)/b21-11+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 411.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 6901413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).