N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H20Cl2N4O2S — CID 3814893

IUPACN-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C24H20Cl2N4O2S/c1-15-4-3-5-16(12-15)23-28-29-24(30(23)18-7-9-19(32-2)10-8-18)33-14-22(31)27-17-6-11-20(25)21(26)13-17/h3-13H,14H2,1-2H3,(H,27,31)
InChIKeyKTXMGQNZKVIRQM-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.29
Rot. Bonds7

About N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3814893) has the molecular formula C24H20Cl2N4O2S and a molecular weight of 499.42 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3814893
Molecular FormulaC24H20Cl2N4O2S
Molecular Weight499.42 g/mol
Exact Mass498.07
IUPAC NameN-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C24H20Cl2N4O2S/c1-15-4-3-5-16(12-15)23-28-29-24(30(23)18-7-9-19(32-2)10-8-18)33-14-22(31)27-17-6-11-20(25)21(26)13-17/h3-13H,14H2,1-2H3,(H,27,31)
InChIKeyKTXMGQNZKVIRQM-UHFFFAOYSA-N
XLogP6.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279104
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042111
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4320054
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2039501
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3625816
N-(2,6-diethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782317
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2044546
N-(3,4-dichlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106748
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 4563303
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3814893) is N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KTXMGQNZKVIRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2S/c1-15-4-3-5-16(12-15)23-28-29-24(30(23)18-7-9-19(32-2)10-8-18)33-14-22(31)27-17-6-11-20(25)21(26)13-17/h3-13H,14H2,1-2H3,(H,27,31).
What are the key properties of N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 499.42 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3814893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).