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

C30H32Cl2N4O4S — CID 4240222

IUPACN-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2CCc2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C30H32Cl2N4O4S/c1-4-38-25-16-21(17-26(39-5-2)28(25)40-6-3)29-34-35-30(36(29)15-14-20-10-8-7-9-11-20)41-19-27(37)33-22-12-13-23(31)24(32)18-22/h7-13,16-18H,4-6,14-15,19H2,1-3H3,(H,33,37)
InChIKeyFHOLNZFTPGTQSH-UHFFFAOYSA-N
MW615.58 g/mol
LogP7.42
Rot. Bonds14

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

N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4240222) has the molecular formula C30H32Cl2N4O4S and a molecular weight of 615.58 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4240222
Molecular FormulaC30H32Cl2N4O4S
Molecular Weight615.58 g/mol
Exact Mass614.15
IUPAC NameN-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2CCc2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C30H32Cl2N4O4S/c1-4-38-25-16-21(17-26(39-5-2)28(25)40-6-3)29-34-35-30(36(29)15-14-20-10-8-7-9-11-20)41-19-27(37)33-22-12-13-23(31)24(32)18-22/h7-13,16-18H,4-6,14-15,19H2,1-3H3,(H,33,37)
InChIKeyFHOLNZFTPGTQSH-UHFFFAOYSA-N
XLogP7.42
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17078354
ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1162626
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1315927
N-(4-ethoxyphenyl)-2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 126101069
N-(3-chlorophenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169039
N-(3,4-dichlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2045945
N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1374411
ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1145797
N-(4-methylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169007
2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 175995878
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29155995
N-(3,4-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720459

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4240222) is N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2CCc2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FHOLNZFTPGTQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O4S/c1-4-38-25-16-21(17-26(39-5-2)28(25)40-6-3)29-34-35-30(36(29)15-14-20-10-8-7-9-11-20)41-19-27(37)33-22-12-13-23(31)24(32)18-22/h7-13,16-18H,4-6,14-15,19H2,1-3H3,(H,33,37).
What are the key properties of N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 615.58 g/mol, XLogP of 7.42, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4240222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).