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

C18H16Cl2N4O3S — CID 4990656

IUPACN-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n[nH]2)c1
InChIInChI=1S/C18H16Cl2N4O3S/c1-26-12-5-10(6-13(8-12)27-2)17-22-18(24-23-17)28-9-16(25)21-15-4-3-11(19)7-14(15)20/h3-8H,9H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyGDQMBFZEYOXTDQ-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.53
Rot. Bonds7

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

N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4990656) has the molecular formula C18H16Cl2N4O3S and a molecular weight of 439.32 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4990656
Molecular FormulaC18H16Cl2N4O3S
Molecular Weight439.32 g/mol
Exact Mass438.03
IUPAC NameN-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n[nH]2)c1
InChIInChI=1S/C18H16Cl2N4O3S/c1-26-12-5-10(6-13(8-12)27-2)17-22-18(24-23-17)28-9-16(25)21-15-4-3-11(19)7-14(15)20/h3-8H,9H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyGDQMBFZEYOXTDQ-UHFFFAOYSA-N
XLogP4.53
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645043
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896797
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
N-(2-chloro-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723703
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
N-(2,5-dichlorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723650
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19060444
N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4274527
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide
CID 55324160
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 35989085

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4990656) is N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n[nH]2)c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GDQMBFZEYOXTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3S/c1-26-12-5-10(6-13(8-12)27-2)17-22-18(24-23-17)28-9-16(25)21-15-4-3-11(19)7-14(15)20/h3-8H,9H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.32 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4990656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).