2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C25H28Cl2N4O3S — CID 126355304

IUPAC2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H28Cl2N4O3S/c1-5-31-23(21(12-15(2)3)28-24(33)19-11-8-17(26)13-20(19)27)29-30-25(31)35-14-22(32)16-6-9-18(34-4)10-7-16/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,28,33)/t21-/m1/s1
InChIKeyUAHHUVUZZOYQQS-OAQYLSRUSA-N
MW535.50 g/mol
LogP6.11
Rot. Bonds11

About 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126355304) has the molecular formula C25H28Cl2N4O3S and a molecular weight of 535.50 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID126355304
Molecular FormulaC25H28Cl2N4O3S
Molecular Weight535.50 g/mol
Exact Mass534.13
IUPAC Name2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H28Cl2N4O3S/c1-5-31-23(21(12-15(2)3)28-24(33)19-11-8-17(26)13-20(19)27)29-30-25(31)35-14-22(32)16-6-9-18(34-4)10-7-16/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,28,33)/t21-/m1/s1
InChIKeyUAHHUVUZZOYQQS-OAQYLSRUSA-N
XLogP6.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126364130
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362719
ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357514
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126359656
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126360953
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359629
2,4-dichloro-N-[1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2947394
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126361705
2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126347892
2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126351848
N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide
CID 126370493
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126357427

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126355304) is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is UAHHUVUZZOYQQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28Cl2N4O3S/c1-5-31-23(21(12-15(2)3)28-24(33)19-11-8-17(26)13-20(19)27)29-30-25(31)35-14-22(32)16-6-9-18(34-4)10-7-16/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,28,33)/t21-/m1/s1.
What are the key properties of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 535.50 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126355304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).