N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H17ClN4O3S — CID 2126261

IUPACN-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C19H17ClN4O3S/c20-12-6-9-16(27-14-4-2-1-3-5-14)15(10-12)21-17(25)11-28-19-23-22-18(26)24(19)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H,21,25)(H,22,26)
InChIKeyAPYSVDOWPPVAAO-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.08
Rot. Bonds7

About N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2126261) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2126261
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC NameN-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C19H17ClN4O3S/c20-12-6-9-16(27-14-4-2-1-3-5-14)15(10-12)21-17(25)11-28-19-23-22-18(26)24(19)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H,21,25)(H,22,26)
InChIKeyAPYSVDOWPPVAAO-UHFFFAOYSA-N
XLogP4.08
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081648
3-(3-Chlorophenyl)-1-(2-ethoxyphenyl)-1-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 5092626
N-(5-chloro-2-phenoxyphenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride
CID 11948743
N-butyl-2-{[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetamide
CID 135519493
N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135408428
N-(5-chloro-2-methoxyphenyl)-N'-(3-chlorophenyl)-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 2969605
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4885353
N-(sec-butyl)-2-{[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetamide
CID 135481950
N-(3-chloro-4-methoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2090523
N-(2-ethoxyphenyl)-2-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 2996001
2-[[5-(4-chlorophenoxy)-1-methyl-6H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 52441150
N-(5-chloro-2-phenoxyphenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 2424212

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2126261) is N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is APYSVDOWPPVAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-12-6-9-16(27-14-4-2-1-3-5-14)15(10-12)21-17(25)11-28-19-23-22-18(26)24(19)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H,21,25)(H,22,26).
What are the key properties of N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 416.89 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-phenoxyphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2126261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).