N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21ClN4O3S — CID 53097523

IUPACN-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc2c(cc1-c1nnc(SCC(=O)Nc3cccc(Cl)c3)n1C)OCCCO2
InChIInChI=1S/C21H21ClN4O3S/c1-13-9-17-18(29-8-4-7-28-17)11-16(13)20-24-25-21(26(20)2)30-12-19(27)23-15-6-3-5-14(22)10-15/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,27)
InChIKeyWODAZKZRYASHLJ-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.34
Rot. Bonds5

About N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53097523) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53097523
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc2c(cc1-c1nnc(SCC(=O)Nc3cccc(Cl)c3)n1C)OCCCO2
InChIInChI=1S/C21H21ClN4O3S/c1-13-9-17-18(29-8-4-7-28-17)11-16(13)20-24-25-21(26(20)2)30-12-19(27)23-15-6-3-5-14(22)10-15/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,27)
InChIKeyWODAZKZRYASHLJ-UHFFFAOYSA-N
XLogP4.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53097525
N-(3-chlorophenyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880316
N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163956
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 5042062
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859644
N-(3-chlorophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8760800
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815554
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19731542
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262578
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 29312210
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53097523) is N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc2c(cc1-c1nnc(SCC(=O)Nc3cccc(Cl)c3)n1C)OCCCO2.
What is the InChIKey of N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WODAZKZRYASHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-13-9-17-18(29-8-4-7-28-17)11-16(13)20-24-25-21(26(20)2)30-12-19(27)23-15-6-3-5-14(22)10-15/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,27).
What are the key properties of N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.94 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53097523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).