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

C18H18N6OS — CID 19579900

IUPAC2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)N/N=C/c3ccncc3)n2C)c1
InChIInChI=1S/C18H18N6OS/c1-13-4-3-5-15(10-13)17-22-23-18(24(17)2)26-12-16(25)21-20-11-14-6-8-19-9-7-14/h3-11H,12H2,1-2H3,(H,21,25)/b20-11+
InChIKeyKOBOSOMOPWCIHO-RGVLZGJSSA-N
MW366.45 g/mol
LogP2.43
Rot. Bonds6

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

2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide (PubChem CID 19579900) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
PubChem CID19579900
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)N/N=C/c3ccncc3)n2C)c1
InChIInChI=1S/C18H18N6OS/c1-13-4-3-5-15(10-13)17-22-23-18(24(17)2)26-12-16(25)21-20-11-14-6-8-19-9-7-14/h3-11H,12H2,1-2H3,(H,21,25)/b20-11+
InChIKeyKOBOSOMOPWCIHO-RGVLZGJSSA-N
XLogP2.43
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.43
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

2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135548495
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1051340
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5431604
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6884710
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1394873
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135549802
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136764624
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729998
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5457244

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide (CID 19579900) is 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide is Cc1cccc(-c2nnc(SCC(=O)N/N=C/c3ccncc3)n2C)c1.
What is the InChIKey of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
The InChIKey is KOBOSOMOPWCIHO-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-13-4-3-5-15(10-13)17-22-23-18(24(17)2)26-12-16(25)21-20-11-14-6-8-19-9-7-14/h3-11H,12H2,1-2H3,(H,21,25)/b20-11+.
What are the key properties of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide?
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide has a molecular weight of 366.45 g/mol, XLogP of 2.43, 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-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide is sourced from PubChem (CID 19579900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).