2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

C17H16ClFN6O2S2 — CID 17019248

IUPAC2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN6O2S2/c1-2-25-13(8-14(26)22-16-20-5-6-28-16)23-24-17(25)29-9-15(27)21-10-3-4-12(19)11(18)7-10/h3-7H,2,8-9H2,1H3,(H,21,27)(H,20,22,26)
InChIKeyRKMPTYGHABKAPX-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.46
Rot. Bonds8

About 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 17019248) has the molecular formula C17H16ClFN6O2S2 and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID17019248
Molecular FormulaC17H16ClFN6O2S2
Molecular Weight454.94 g/mol
Exact Mass454.04
IUPAC Name2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN6O2S2/c1-2-25-13(8-14(26)22-16-20-5-6-28-16)23-24-17(25)29-9-15(27)21-10-3-4-12(19)11(18)7-10/h3-7H,2,8-9H2,1H3,(H,21,27)(H,20,22,26)
InChIKeyRKMPTYGHABKAPX-UHFFFAOYSA-N
XLogP3.46
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3894217
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17305261
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 21164716
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4276787
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
CID 126357584
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 21164640
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4209739
N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 4552929
N-(4-chlorophenyl)-2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3921718
N-(3-chloro-4-fluorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165740
2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335952
N-(3-chloro-4-methylphenyl)-2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3432860

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 17019248) is 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide is CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is RKMPTYGHABKAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O2S2/c1-2-25-13(8-14(26)22-16-20-5-6-28-16)23-24-17(25)29-9-15(27)21-10-3-4-12(19)11(18)7-10/h3-7H,2,8-9H2,1H3,(H,21,27)(H,20,22,26).
What are the key properties of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 454.94 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 17019248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).