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

C22H23ClN4O3S — CID 53097525

IUPACN-(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
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cc4c(cc3C)OCCCO4)n2C)cc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-13-5-6-15(10-17(13)23)24-20(28)12-31-22-26-25-21(27(22)3)16-11-19-18(9-14(16)2)29-7-4-8-30-19/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,24,28)
InChIKeyUBSJLSZQEAZYMT-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.64
Rot. Bonds5

About 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

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 (PubChem CID 53097525) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53097525
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-(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
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cc4c(cc3C)OCCCO4)n2C)cc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-13-5-6-15(10-17(13)23)24-20(28)12-31-22-26-25-21(27(22)3)16-11-19-18(9-14(16)2)29-7-4-8-30-19/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,24,28)
InChIKeyUBSJLSZQEAZYMT-UHFFFAOYSA-N
XLogP4.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
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-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19731542
N-(4-bromo-3-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369170
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 41225160
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126106369
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 35985809
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422064
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4314897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)CSc2nnc(-c3cc4c(cc3C)OCCCO4)n2C)cc1Cl.
What is the InChIKey of 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?
The InChIKey is UBSJLSZQEAZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-13-5-6-15(10-17(13)23)24-20(28)12-31-22-26-25-21(27(22)3)16-11-19-18(9-14(16)2)29-7-4-8-30-19/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 458.97 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53097525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).