2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C23H26Cl2N4OS — CID 4297655

IUPAC2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1C(CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H26Cl2N4OS/c1-4-29-21(27-28-23(29)31-14-16-9-11-17(24)12-10-16)20(13-15(2)3)26-22(30)18-7-5-6-8-19(18)25/h5-12,15,20H,4,13-14H2,1-3H3,(H,26,30)
InChIKeyPHGOITUEGZECSA-UHFFFAOYSA-N
MW477.46 g/mol
LogP6.41
Rot. Bonds9

About 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 4297655) has the molecular formula C23H26Cl2N4OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID4297655
Molecular FormulaC23H26Cl2N4OS
Molecular Weight477.46 g/mol
Exact Mass476.12
IUPAC Name2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1C(CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H26Cl2N4OS/c1-4-29-21(27-28-23(29)31-14-16-9-11-17(24)12-10-16)20(13-15(2)3)26-22(30)18-7-5-6-8-19(18)25/h5-12,15,20H,4,13-14H2,1-3H3,(H,26,30)
InChIKeyPHGOITUEGZECSA-UHFFFAOYSA-N
XLogP6.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 41339006
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-[(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-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359575
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-[(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-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-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2198102
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
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126358871
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
CID 2224538
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126364065

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 4297655) is 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCc2ccc(Cl)cc2)nnc1C(CC(C)C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is PHGOITUEGZECSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4OS/c1-4-29-21(27-28-23(29)31-14-16-9-11-17(24)12-10-16)20(13-15(2)3)26-22(30)18-7-5-6-8-19(18)25/h5-12,15,20H,4,13-14H2,1-3H3,(H,26,30).
What are the key properties of 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 477.46 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 4297655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).