N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H21Cl2N5O2S — CID 23762772

IUPACN-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C29H21Cl2N5O2S/c1-18-23(31)8-5-9-25(18)36-28(20-12-14-32-15-13-20)34-35-29(36)39-17-26(37)33-24-11-10-21(30)16-22(24)27(38)19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,33,37)
InChIKeyADXTZYOKQYRBEG-UHFFFAOYSA-N
MW574.49 g/mol
LogP6.91
Rot. Bonds8

About N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23762772) has the molecular formula C29H21Cl2N5O2S and a molecular weight of 574.49 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID23762772
Molecular FormulaC29H21Cl2N5O2S
Molecular Weight574.49 g/mol
Exact Mass573.08
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C29H21Cl2N5O2S/c1-18-23(31)8-5-9-25(18)36-28(20-12-14-32-15-13-20)34-35-29(36)39-17-26(37)33-24-11-10-21(30)16-22(24)27(38)19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,33,37)
InChIKeyADXTZYOKQYRBEG-UHFFFAOYSA-N
XLogP6.91
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532790
N-(2-butan-2-ylphenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23877472
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2594837
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16532822
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29154604
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3889576
N-(4-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29462774
N-(5-chloro-2-pyridinyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536222
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31096368
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2416977
N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106125

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23762772) is N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ADXTZYOKQYRBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N5O2S/c1-18-23(31)8-5-9-25(18)36-28(20-12-14-32-15-13-20)34-35-29(36)39-17-26(37)33-24-11-10-21(30)16-22(24)27(38)19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,33,37).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 574.49 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23762772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).