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

C18H16Cl2N4O2S — CID 21378700

IUPACN-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n[nH]2)c1
InChIInChI=1S/C18H16Cl2N4O2S/c1-11-3-2-4-13(7-11)26-9-16-22-18(24-23-16)27-10-17(25)21-12-5-6-14(19)15(20)8-12/h2-8H,9-10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyFDJYYOUGUMSUGG-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.73
Rot. Bonds7

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

N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21378700) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21378700
Molecular FormulaC18H16Cl2N4O2S
Molecular Weight423.33 g/mol
Exact Mass422.04
IUPAC NameN-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n[nH]2)c1
InChIInChI=1S/C18H16Cl2N4O2S/c1-11-3-2-4-13(7-11)26-9-16-22-18(24-23-16)27-10-17(25)21-12-5-6-14(19)15(20)8-12/h2-8H,9-10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyFDJYYOUGUMSUGG-UHFFFAOYSA-N
XLogP4.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378674
N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378693
propyl 3-[[2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21378726
N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378715
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378691
N-(3-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634928
N-(3-methylphenyl)-2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 699030
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2078359
N-(4-methoxyphenyl)-2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132761
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21378700) is N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(OCc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n[nH]2)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FDJYYOUGUMSUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c1-11-3-2-4-13(7-11)26-9-16-22-18(24-23-16)27-10-17(25)21-12-5-6-14(19)15(20)8-12/h2-8H,9-10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 423.33 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21378700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).