2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide

C23H25Cl2N5O2S — CID 126168516

IUPAC2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c(C)c1
InChIInChI=1S/C23H25Cl2N5O2S/c1-12(2)20(27-22(32)16-7-6-15(24)10-17(16)25)21-28-23(30-29-21)33-11-19(31)26-18-8-5-13(3)9-14(18)4/h5-10,12,20H,11H2,1-4H3,(H,26,31)(H,27,32)(H,28,29,30)/t20-/m0/s1
InChIKeyYUOSRXOVCGTFEF-FQEVSTJZSA-N
MW506.46 g/mol
LogP5.59
Rot. Bonds8

About 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide

2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (PubChem CID 126168516) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
PubChem CID126168516
Molecular FormulaC23H25Cl2N5O2S
Molecular Weight506.46 g/mol
Exact Mass505.11
IUPAC Name2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c(C)c1
InChIInChI=1S/C23H25Cl2N5O2S/c1-12(2)20(27-22(32)16-7-6-15(24)10-17(16)25)21-28-23(30-29-21)33-11-19(31)26-18-8-5-13(3)9-14(18)4/h5-10,12,20H,11H2,1-4H3,(H,26,31)(H,27,32)(H,28,29,30)/t20-/m0/s1
InChIKeyYUOSRXOVCGTFEF-FQEVSTJZSA-N
XLogP5.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126170608
2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126175870
N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide
CID 126165908
propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126157039
ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126160983
propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126175664
4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 5136039
2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5055523
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 4570476
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 7982486
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126365826

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (CID 126168516) is 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is Cc1ccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c(C)c1.
What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?
The InChIKey is YUOSRXOVCGTFEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c1-12(2)20(27-22(32)16-7-6-15(24)10-17(16)25)21-28-23(30-29-21)33-11-19(31)26-18-8-5-13(3)9-14(18)4/h5-10,12,20H,11H2,1-4H3,(H,26,31)(H,27,32)(H,28,29,30)/t20-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?
2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide has a molecular weight of 506.46 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126168516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).