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

C21H23N5OS — CID 6383832

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide
SMILESCCC/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-3-7-19(17-8-5-4-6-9-17)23-24-20(27)18-12-10-16(11-13-18)14-28-21-25-22-15-26(21)2/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,24,27)/b23-19+
InChIKeyNHDHHMGCKLJKGH-FCDQGJHFSA-N
MW393.52 g/mol
LogP4.04
Rot. Bonds8

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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide (PubChem CID 6383832) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide
PubChem CID6383832
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide
SMILESCCC/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-3-7-19(17-8-5-4-6-9-17)23-24-20(27)18-12-10-16(11-13-18)14-28-21-25-22-15-26(21)2/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,24,27)/b23-19+
InChIKeyNHDHHMGCKLJKGH-FCDQGJHFSA-N
XLogP4.04
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.04
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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Related Compounds

N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 4299543
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 6001580
4-(4-Tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid
CID 6380877
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 6902473
4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
CID 2360211
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]benzamide
CID 9644974
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9671934
(4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid
CID 6042090
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9653298
4-[[4-Benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 155550627
N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 3961897
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiolan-3-ylideneamino]benzamide
CID 5963359

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide (CID 6383832) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide is CCC/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide?
The InChIKey is NHDHHMGCKLJKGH-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-3-7-19(17-8-5-4-6-9-17)23-24-20(27)18-12-10-16(11-13-18)14-28-21-25-22-15-26(21)2/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,24,27)/b23-19+.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide has a molecular weight of 393.52 g/mol, XLogP of 4.04, 8 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-[(E)-1-phenylbutylideneamino]benzamide is sourced from PubChem (CID 6383832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).