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

C23H19ClN6OS — CID 6866501

IUPAC2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN6OS/c1-16-4-6-18(7-5-16)22-28-29-23(30(22)20-10-8-19(24)9-11-20)32-15-21(31)27-26-14-17-3-2-12-25-13-17/h2-14H,15H2,1H3,(H,27,31)/b26-14+
InChIKeyPGJSPKOEDQVXAL-VULFUBBASA-N
MW462.97 g/mol
LogP4.53
Rot. Bonds7

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

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide (PubChem CID 6866501) has the molecular formula C23H19ClN6OS and a molecular weight of 462.97 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
PubChem CID6866501
Molecular FormulaC23H19ClN6OS
Molecular Weight462.97 g/mol
Exact Mass462.10
IUPAC Name2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN6OS/c1-16-4-6-18(7-5-16)22-28-29-23(30(22)20-10-8-19(24)9-11-20)32-15-21(31)27-26-14-17-3-2-12-25-13-17/h2-14H,15H2,1H3,(H,27,31)/b26-14+
InChIKeyPGJSPKOEDQVXAL-VULFUBBASA-N
XLogP4.53
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 54.53
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-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6866371
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6865266
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 1419994
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 6862547
N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886344
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide
CID 3293610
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 1414553
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1051340
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 5443863
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6868095
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide (CID 6866501) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The InChIKey is PGJSPKOEDQVXAL-VULFUBBASA-N. The full InChI is InChI=1S/C23H19ClN6OS/c1-16-4-6-18(7-5-16)22-28-29-23(30(22)20-10-8-19(24)9-11-20)32-15-21(31)27-26-14-17-3-2-12-25-13-17/h2-14H,15H2,1H3,(H,27,31)/b26-14+.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide has a molecular weight of 462.97 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 6866501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).