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

C17H17N5OS2 — CID 6001580

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1cccs1
InChIInChI=1S/C17H17N5OS2/c1-12(15-4-3-9-24-15)19-20-16(23)14-7-5-13(6-8-14)10-25-17-21-18-11-22(17)2/h3-9,11H,10H2,1-2H3,(H,20,23)/b19-12+
InChIKeyNLYJMWLCLLGKHA-XDHOZWIPSA-N
MW371.49 g/mol
LogP3.32
Rot. Bonds6

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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide (PubChem CID 6001580) has the molecular formula C17H17N5OS2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
PubChem CID6001580
Molecular FormulaC17H17N5OS2
Molecular Weight371.49 g/mol
Exact Mass371.09
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1cccs1
InChIInChI=1S/C17H17N5OS2/c1-12(15-4-3-9-24-15)19-20-16(23)14-7-5-13(6-8-14)10-25-17-21-18-11-22(17)2/h3-9,11H,10H2,1-2H3,(H,20,23)/b19-12+
InChIKeyNLYJMWLCLLGKHA-XDHOZWIPSA-N
XLogP3.32
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.32
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-(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)-thiophen-2-ylmethylideneamino]benzamide
CID 6902473
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6383832
5-methyl-4-phenyl-N-4H-1,2,4-triazol-4-yl-3-thiophenecarboxamide
CID 1246306
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9653298
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiolan-3-ylideneamino]benzamide
CID 5963359
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6377392
N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9621609
N-[(E)-butan-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9664689
N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide
CID 3730150
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7752467
N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7832011

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide (CID 6001580) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1cccs1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide?
The InChIKey is NLYJMWLCLLGKHA-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H17N5OS2/c1-12(15-4-3-9-24-15)19-20-16(23)14-7-5-13(6-8-14)10-25-17-21-18-11-22(17)2/h3-9,11H,10H2,1-2H3,(H,20,23)/b19-12+.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide has a molecular weight of 371.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-thiophen-2-ylethylideneamino]benzamide is sourced from PubChem (CID 6001580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).