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

C23H19ClN4O2S — CID 17077496

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C23H19ClN4O2S/c1-30-20-13-12-17(14-19(20)24)25-21(29)15-31-23-26-22(16-8-4-2-5-9-16)28(27-23)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,25,29)
InChIKeyADJZDQQLVIDMLB-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.33
Rot. Bonds7

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

N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17077496) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17077496
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C23H19ClN4O2S/c1-30-20-13-12-17(14-19(20)24)25-21(29)15-31-23-26-22(16-8-4-2-5-9-16)28(27-23)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,25,29)
InChIKeyADJZDQQLVIDMLB-UHFFFAOYSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2669542
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033469
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 17288710
N-(3-chloro-4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145571
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17288753
N-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922104
N-(3-chloro-4-methoxyphenyl)-1,3-diphenylpyrazole-5-carboxamide
CID 7934858
N-tert-butyl-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288734
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 17288834
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17288801
N-(3-chloro-4-methoxyphenyl)-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 23602953
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279104

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17077496) is N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ADJZDQQLVIDMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-30-20-13-12-17(14-19(20)24)25-21(29)15-31-23-26-22(16-8-4-2-5-9-16)28(27-23)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 450.95 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17077496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).