N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

C21H22Cl2N4O2S — CID 2304437

IUPACN-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIInChI=1S/C21H22Cl2N4O2S/c1-13(24-19(28)11-14-4-7-16(29-3)8-5-14)20-25-26-21(27(20)2)30-12-15-6-9-17(22)18(23)10-15/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1
InChIKeyJMZXGSIPHUCNAZ-ZDUSSCGKSA-N
MW465.41 g/mol
LogP4.84
Rot. Bonds8

About N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 2304437) has the molecular formula C21H22Cl2N4O2S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID2304437
Molecular FormulaC21H22Cl2N4O2S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC NameN-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIInChI=1S/C21H22Cl2N4O2S/c1-13(24-19(28)11-14-4-7-16(29-3)8-5-14)20-25-26-21(27(20)2)30-12-15-6-9-17(22)18(23)10-15/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1
InChIKeyJMZXGSIPHUCNAZ-ZDUSSCGKSA-N
XLogP4.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2969447
N-[1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 3345077
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2966450
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124550425
N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 4016561
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 2220033
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412
N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40823590
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3299633
N-[(1S)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124549972
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126350251

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 2304437) is N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1.
What is the InChIKey of N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is JMZXGSIPHUCNAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S/c1-13(24-19(28)11-14-4-7-16(29-3)8-5-14)20-25-26-21(27(20)2)30-12-15-6-9-17(22)18(23)10-15/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 465.41 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2304437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).