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

C18H17ClN6OS — CID 1419994

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
SMILESCCn1c(SCC(=O)NN=Cc2cccnc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN6OS/c1-2-25-17(14-5-7-15(19)8-6-14)23-24-18(25)27-12-16(26)22-21-11-13-4-3-9-20-10-13/h3-11H,2,12H2,1H3,(H,22,26)
InChIKeyDOTCNTNUDZYNCD-UHFFFAOYSA-N
MW400.90 g/mol
LogP3.26
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide (PubChem CID 1419994) has the molecular formula C18H17ClN6OS and a molecular weight of 400.90 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
PubChem CID1419994
Molecular FormulaC18H17ClN6OS
Molecular Weight400.90 g/mol
Exact Mass400.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
SMILESCCn1c(SCC(=O)NN=Cc2cccnc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN6OS/c1-2-25-17(14-5-7-15(19)8-6-14)23-24-18(25)27-12-16(26)22-21-11-13-4-3-9-20-10-13/h3-11H,2,12H2,1H3,(H,22,26)
InChIKeyDOTCNTNUDZYNCD-UHFFFAOYSA-N
XLogP3.26
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 53.26
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'}

Analyze 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6866501
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641659
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136757645
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6866371
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1394873
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide
CID 6866837
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886361
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 6883617
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135641668
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 5209153
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4508803

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide (CID 1419994) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide is CCn1c(SCC(=O)NN=Cc2cccnc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide?
The InChIKey is DOTCNTNUDZYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6OS/c1-2-25-17(14-5-7-15(19)8-6-14)23-24-18(25)27-12-16(26)22-21-11-13-4-3-9-20-10-13/h3-11H,2,12H2,1H3,(H,22,26).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide has a molecular weight of 400.90 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide is sourced from PubChem (CID 1419994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).