N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H19ClN6O2S — CID 2354559

IUPACN-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C24H19ClN6O2S/c1-33-20-12-11-15(13-18(20)25)26-21(32)14-34-24-30-29-23(31(24)16-7-3-2-4-8-16)22-17-9-5-6-10-19(17)27-28-22/h2-13H,14H2,1H3,(H,26,32)(H,27,28)
InChIKeyUMTAEJZDMYLHPA-UHFFFAOYSA-N
MW490.98 g/mol
LogP5.20
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2354559) has the molecular formula C24H19ClN6O2S and a molecular weight of 490.98 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2354559
Molecular FormulaC24H19ClN6O2S
Molecular Weight490.98 g/mol
Exact Mass490.10
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C24H19ClN6O2S/c1-33-20-12-11-15(13-18(20)25)26-21(32)14-34-24-30-29-23(31(24)16-7-3-2-4-8-16)22-17-9-5-6-10-19(17)27-28-22/h2-13H,14H2,1H3,(H,26,32)(H,27,28)
InChIKeyUMTAEJZDMYLHPA-UHFFFAOYSA-N
XLogP5.20
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375376
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033469
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3578442
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-methoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407869
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279104
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3137163
N-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166873
N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3169651
N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2354559) is N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UMTAEJZDMYLHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O2S/c1-33-20-12-11-15(13-18(20)25)26-21(32)14-34-24-30-29-23(31(24)16-7-3-2-4-8-16)22-17-9-5-6-10-19(17)27-28-22/h2-13H,14H2,1H3,(H,26,32)(H,27,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.98 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2354559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).