2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide

C19H18ClFN6OS — CID 6022803

IUPAC2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
SMILESCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)N/N=C\c1ccccc1F
InChIInChI=1S/C19H18ClFN6OS/c1-27-17(11-22-15-7-4-6-14(20)9-15)24-26-19(27)29-12-18(28)25-23-10-13-5-2-3-8-16(13)21/h2-10,22H,11-12H2,1H3,(H,25,28)/b23-10-
InChIKeyJDXZLOISOMJYSG-RMORIDSASA-N
MW432.91 g/mol
LogP3.46
Rot. Bonds8

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

2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide (PubChem CID 6022803) has the molecular formula C19H18ClFN6OS and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
PubChem CID6022803
Molecular FormulaC19H18ClFN6OS
Molecular Weight432.91 g/mol
Exact Mass432.09
IUPAC Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
SMILESCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)N/N=C\c1ccccc1F
InChIInChI=1S/C19H18ClFN6OS/c1-27-17(11-22-15-7-4-6-14(20)9-15)24-26-19(27)29-12-18(28)25-23-10-13-5-2-3-8-16(13)21/h2-10,22H,11-12H2,1H3,(H,25,28)/b23-10-
InChIKeyJDXZLOISOMJYSG-RMORIDSASA-N
XLogP3.46
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6873359
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1282666
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5432401
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6887853
N-[(E)-(2-fluorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19576107
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164573
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135781976
N-(2-chlorophenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140132
2-chloro-N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126340463
2-(3-chloroanilino)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 5143452

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide (CID 6022803) is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide is Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)N/N=C\c1ccccc1F.
What is the InChIKey of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide?
The InChIKey is JDXZLOISOMJYSG-RMORIDSASA-N. The full InChI is InChI=1S/C19H18ClFN6OS/c1-27-17(11-22-15-7-4-6-14(20)9-15)24-26-19(27)29-12-18(28)25-23-10-13-5-2-3-8-16(13)21/h2-10,22H,11-12H2,1H3,(H,25,28)/b23-10-.
What are the key properties of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide?
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide has a molecular weight of 432.91 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(Z)-(2-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6022803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).