2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide

C23H28ClN7OS — CID 6873359

IUPAC2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2C)cc1
InChIInChI=1S/C23H28ClN7OS/c1-4-31(5-2)20-11-9-17(10-12-20)14-26-28-22(32)16-33-23-29-27-21(30(23)3)15-25-19-8-6-7-18(24)13-19/h6-14,25H,4-5,15-16H2,1-3H3,(H,28,32)/b26-14+
InChIKeyMBONYJNGKKRZFC-VULFUBBASA-N
MW486.05 g/mol
LogP4.17
Rot. Bonds11

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

2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide (PubChem CID 6873359) has the molecular formula C23H28ClN7OS and a molecular weight of 486.05 g/mol. Its IUPAC name is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
PubChem CID6873359
Molecular FormulaC23H28ClN7OS
Molecular Weight486.05 g/mol
Exact Mass485.18
IUPAC Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2C)cc1
InChIInChI=1S/C23H28ClN7OS/c1-4-31(5-2)20-11-9-17(10-12-20)14-26-28-22(32)16-33-23-29-27-21(30(23)3)15-25-19-8-6-7-18(24)13-19/h6-14,25H,4-5,15-16H2,1-3H3,(H,28,32)/b26-14+
InChIKeyMBONYJNGKKRZFC-VULFUBBASA-N
XLogP4.17
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.05
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'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-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 6022803
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19577348
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5432401
2-(3,4-dichloroanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6034971
3-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]aniline
CID 78576663
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6866183
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400523
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6862959
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2353577
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6884710

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide (CID 6873359) is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2C)cc1.
What is the InChIKey of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is MBONYJNGKKRZFC-VULFUBBASA-N. The full InChI is InChI=1S/C23H28ClN7OS/c1-4-31(5-2)20-11-9-17(10-12-20)14-26-28-22(32)16-33-23-29-27-21(30(23)3)15-25-19-8-6-7-18(24)13-19/h6-14,25H,4-5,15-16H2,1-3H3,(H,28,32)/b26-14+.
What are the key properties of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 486.05 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6873359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).