N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

C21H21ClN4O3S — CID 4052073

IUPACN-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-14(27)23-12-11-20-24-25-21(26(20)17-5-3-4-6-19(17)29-2)30-13-18(28)15-7-9-16(22)10-8-15/h3-10H,11-13H2,1-2H3,(H,23,27)
InChIKeyMHMGODVCOZAOMA-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.58
Rot. Bonds9

About N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4052073) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID4052073
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-14(27)23-12-11-20-24-25-21(26(20)17-5-3-4-6-19(17)29-2)30-13-18(28)15-7-9-16(22)10-8-15/h3-10H,11-13H2,1-2H3,(H,23,27)
InChIKeyMHMGODVCOZAOMA-UHFFFAOYSA-N
XLogP3.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide with MolForge

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Related Compounds

N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4119851
N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4112446
N-[2-[4-(4-chlorophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5103790
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4547591
N-[2-[4-(3-chloro-4-methoxyphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4107245
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3537880
N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4077023
N-[2-[4-naphthalen-1-yl-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3545942
N-[2-[4-(4-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5108772
N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4617123
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3522556
N-[2-[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4609501

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4052073) is N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is MHMGODVCOZAOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-14(27)23-12-11-20-24-25-21(26(20)17-5-3-4-6-19(17)29-2)30-13-18(28)15-7-9-16(22)10-8-15/h3-10H,11-13H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 444.94 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4052073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).