2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

C18H14Cl3FN4OS — CID 16533684

IUPAC2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14Cl3FN4OS/c1-2-23-16(27)9-28-18-25-24-17(12-5-3-10(19)7-13(12)20)26(18)11-4-6-15(22)14(21)8-11/h3-8H,2,9H2,1H3,(H,23,27)
InChIKeyDOCQLXXQAMTWTR-UHFFFAOYSA-N
MW459.76 g/mol
LogP5.26
Rot. Bonds6

About 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 16533684) has the molecular formula C18H14Cl3FN4OS and a molecular weight of 459.76 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID16533684
Molecular FormulaC18H14Cl3FN4OS
Molecular Weight459.76 g/mol
Exact Mass457.99
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14Cl3FN4OS/c1-2-23-16(27)9-28-18-25-24-17(12-5-3-10(19)7-13(12)20)26(18)11-4-6-15(22)14(21)8-11/h3-8H,2,9H2,1H3,(H,23,27)
InChIKeyDOCQLXXQAMTWTR-UHFFFAOYSA-N
XLogP5.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 16533682
2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2411518
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
CID 112792869
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 3910479
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3443038
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 55487063
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1000282
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126103512
N-(5-chloro-2-methylphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5095562

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (CID 16533684) is 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is DOCQLXXQAMTWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3FN4OS/c1-2-23-16(27)9-28-18-25-24-17(12-5-3-10(19)7-13(12)20)26(18)11-4-6-15(22)14(21)8-11/h3-8H,2,9H2,1H3,(H,23,27).
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 459.76 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 16533684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).