N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C15H11ClF3N5O2S — CID 135436973

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n12
InChIInChI=1S/C15H11ClF3N5O2S/c1-7-4-11(25)21-13-22-23-14(24(7)13)27-6-12(26)20-10-5-8(15(17,18)19)2-3-9(10)16/h2-5H,6H2,1H3,(H,20,26)(H,21,22,25)
InChIKeyIPWIKPOVUWPSLU-UHFFFAOYSA-N
MW417.80 g/mol
LogP3.13
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135436973) has the molecular formula C15H11ClF3N5O2S and a molecular weight of 417.80 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135436973
Molecular FormulaC15H11ClF3N5O2S
Molecular Weight417.80 g/mol
Exact Mass417.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n12
InChIInChI=1S/C15H11ClF3N5O2S/c1-7-4-11(25)21-13-22-23-14(24(7)13)27-6-12(26)20-10-5-8(15(17,18)19)2-3-9(10)16/h2-5H,6H2,1H3,(H,20,26)(H,21,22,25)
InChIKeyIPWIKPOVUWPSLU-UHFFFAOYSA-N
XLogP3.13
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436990
2-({7-Oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135436992
N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436993
N-(2-Chloro-5-trifluoromethyl-phenyl)-2-(4,5-dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1136082
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanamide
CID 1182715
N-(2,4-Difluorophenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436989
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2339505
2-((5-acetamido-1,3,4-thiadiazol-2-yl)thio)-N-(2-chloro-5-(trifluoromethyl)phenyl)acetamide
CID 4063194
N-(5-((2-((2-chloro-5-(trifluoromethyl)phenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cinnamamide
CID 6003659
N-(3-Chloro-4-methylphenyl)-2-({5-methyl-7-oxo-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436971
2-((7-oxo-5-propyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-(m-tolyl)acetamide
CID 135437003
2-((7-oxo-5-propyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 135732079

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135436973) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n12.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is IPWIKPOVUWPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5O2S/c1-7-4-11(25)21-13-22-23-14(24(7)13)27-6-12(26)20-10-5-8(15(17,18)19)2-3-9(10)16/h2-5H,6H2,1H3,(H,20,26)(H,21,22,25).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 417.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).