2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide

C22H19ClN6OS2 — CID 88854645

IUPAC2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide
SMILESC/C(=N\CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C22H19ClN6OS2/c1-15(19-3-2-12-31-19)25-14-26-20(30)13-32-22-28-27-21(16-8-10-24-11-9-16)29(22)18-6-4-17(23)5-7-18/h2-12H,13-14H2,1H3,(H,26,30)/b25-15+
InChIKeyJMPNIRSPGMRAHS-MFKUBSTISA-N
MW483.02 g/mol
LogP4.72
Rot. Bonds8

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

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide (PubChem CID 88854645) has the molecular formula C22H19ClN6OS2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide
PubChem CID88854645
Molecular FormulaC22H19ClN6OS2
Molecular Weight483.02 g/mol
Exact Mass482.08
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide
SMILESC/C(=N\CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C22H19ClN6OS2/c1-15(19-3-2-12-31-19)25-14-26-20(30)13-32-22-28-27-21(16-8-10-24-11-9-16)29(22)18-6-4-17(23)5-7-18/h2-12H,13-14H2,1H3,(H,26,30)/b25-15+
InChIKeyJMPNIRSPGMRAHS-MFKUBSTISA-N
XLogP4.72
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 6371700
N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3474716
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 6374110
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 1388445
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 98144671
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 112780132
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 41422213
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 6368408
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 112782231
N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 6130550
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126125270

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide (CID 88854645) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide is C/C(=N\CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide?
The InChIKey is JMPNIRSPGMRAHS-MFKUBSTISA-N. The full InChI is InChI=1S/C22H19ClN6OS2/c1-15(19-3-2-12-31-19)25-14-26-20(30)13-32-22-28-27-21(16-8-10-24-11-9-16)29(22)18-6-4-17(23)5-7-18/h2-12H,13-14H2,1H3,(H,26,30)/b25-15+.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide?
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide has a molecular weight of 483.02 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(E)-1-thiophen-2-ylethylideneamino]methyl]acetamide is sourced from PubChem (CID 88854645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).