2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

C17H16N6OS — CID 6884237

IUPAC2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESCn1c(SCC(=O)N/N=C/c2ccccn2)nnc1-c1ccccc1
InChIInChI=1S/C17H16N6OS/c1-23-16(13-7-3-2-4-8-13)21-22-17(23)25-12-15(24)20-19-11-14-9-5-6-10-18-14/h2-11H,12H2,1H3,(H,20,24)/b19-11+
InChIKeyDSLAGBKRTYGCNJ-YBFXNURJSA-N
MW352.42 g/mol
LogP2.12
Rot. Bonds6

About 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (PubChem CID 6884237) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
PubChem CID6884237
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESCn1c(SCC(=O)N/N=C/c2ccccn2)nnc1-c1ccccc1
InChIInChI=1S/C17H16N6OS/c1-23-16(13-7-3-2-4-8-13)21-22-17(23)25-12-15(24)20-19-11-14-9-5-6-10-18-14/h2-11H,12H2,1H3,(H,20,24)/b19-11+
InChIKeyDSLAGBKRTYGCNJ-YBFXNURJSA-N
XLogP2.12
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.12
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-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1122655
4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
N-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
2-[(1-methyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-pyridin-4-ylmethylidene]acetohydrazide
CID 9580009
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
N-phenyl-2-{[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6461823
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (CID 6884237) is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is Cn1c(SCC(=O)N/N=C/c2ccccn2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The InChIKey is DSLAGBKRTYGCNJ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-23-16(13-7-3-2-4-8-13)21-22-17(23)25-12-15(24)20-19-11-14-9-5-6-10-18-14/h2-11H,12H2,1H3,(H,20,24)/b19-11+.
What are the key properties of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide has a molecular weight of 352.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6884237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).