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

C20H13ClF3N5O2S — CID 135436993

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H13ClF3N5O2S/c21-13-7-6-12(20(22,23)24)8-14(13)25-17(31)10-32-19-28-27-18-26-16(30)9-15(29(18)19)11-4-2-1-3-5-11/h1-9H,10H2,(H,25,31)(H,26,27,30)
InChIKeyQXUNINRZSGDXOG-UHFFFAOYSA-N
MW479.87 g/mol
LogP4.49
Rot. Bonds5

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135436993) has the molecular formula C20H13ClF3N5O2S and a molecular weight of 479.87 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135436993
Molecular FormulaC20H13ClF3N5O2S
Molecular Weight479.87 g/mol
Exact Mass479.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H13ClF3N5O2S/c21-13-7-6-12(20(22,23)24)8-14(13)25-17(31)10-32-19-28-27-18-26-16(30)9-15(29(18)19)11-4-2-1-3-5-11/h1-9H,10H2,(H,25,31)(H,26,27,30)
InChIKeyQXUNINRZSGDXOG-UHFFFAOYSA-N
XLogP4.49
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-methyl-7-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436973
N-(2,5-Dimethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436979
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
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-(4,5-dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1136082
3-[(4-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436997
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
N-(5-((2-((2-chloro-5-(trifluoromethyl)phenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cinnamamide
CID 6003659

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135436993) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-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-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is QXUNINRZSGDXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2S/c21-13-7-6-12(20(22,23)24)8-14(13)25-17(31)10-32-19-28-27-18-26-16(30)9-15(29(18)19)11-4-2-1-3-5-11/h1-9H,10H2,(H,25,31)(H,26,27,30).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 479.87 g/mol, XLogP of 4.49, 5 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-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).