2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide

C20H19Cl3N4O2S — CID 2224538

IUPAC2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](CO)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19Cl3N4O2S/c1-2-27-18(17(10-28)24-19(29)14-5-3-4-6-15(14)22)25-26-20(27)30-11-12-7-8-13(21)9-16(12)23/h3-9,17,28H,2,10-11H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyZIABLYABNUWXOZ-QGZVFWFLSA-N
MW485.82 g/mol
LogP5.01
Rot. Bonds8

About 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide

2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide (PubChem CID 2224538) has the molecular formula C20H19Cl3N4O2S and a molecular weight of 485.82 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
PubChem CID2224538
Molecular FormulaC20H19Cl3N4O2S
Molecular Weight485.82 g/mol
Exact Mass484.03
IUPAC Name2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](CO)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19Cl3N4O2S/c1-2-27-18(17(10-28)24-19(29)14-5-3-4-6-15(14)22)25-26-20(27)30-11-12-7-8-13(21)9-16(12)23/h3-9,17,28H,2,10-11H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyZIABLYABNUWXOZ-QGZVFWFLSA-N
XLogP5.01
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.82
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368871
2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 4297655
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362719
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126369057
2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126356604
2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4666426
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126370706
2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126357410
2-chloro-N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359575
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126361796
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126346817

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide (CID 2224538) is 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide is CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](CO)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The InChIKey is ZIABLYABNUWXOZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19Cl3N4O2S/c1-2-27-18(17(10-28)24-19(29)14-5-3-4-6-15(14)22)25-26-20(27)30-11-12-7-8-13(21)9-16(12)23/h3-9,17,28H,2,10-11H2,1H3,(H,24,29)/t17-/m1/s1.
What are the key properties of 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide has a molecular weight of 485.82 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 2224538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).