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

C23H21N5OS — CID 4065714

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H21N5OS/c1-16(20-12-11-18-5-3-4-6-21(18)13-20)25-26-22(29)19-9-7-17(8-10-19)14-30-23-27-24-15-28(23)2/h3-13,15H,14H2,1-2H3,(H,26,29)
InChIKeyOIRWRDXJUWDKQD-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.41
Rot. Bonds6

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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide (PubChem CID 4065714) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide
PubChem CID4065714
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H21N5OS/c1-16(20-12-11-18-5-3-4-6-21(18)13-20)25-26-22(29)19-9-7-17(8-10-19)14-30-23-27-24-15-28(23)2/h3-13,15H,14H2,1-2H3,(H,26,29)
InChIKeyOIRWRDXJUWDKQD-UHFFFAOYSA-N
XLogP4.41
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide (CID 4065714) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide is CC(=NNC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide?
The InChIKey is OIRWRDXJUWDKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-16(20-12-11-18-5-3-4-6-21(18)13-20)25-26-22(29)19-9-7-17(8-10-19)14-30-23-27-24-15-28(23)2/h3-13,15H,14H2,1-2H3,(H,26,29).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide has a molecular weight of 415.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(1-naphthalen-2-ylethylideneamino)benzamide is sourced from PubChem (CID 4065714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).