2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C20H16F3N5O2S — CID 135616287

IUPAC2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C1CC(C(=O)Nc2cccc(C(F)(F)F)c2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C20H16F3N5O2S/c21-20(22,23)13-7-4-8-14(9-13)24-17(30)15-10-16(29)25-18-26-19(27-28(15)18)31-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,24,30)(H,25,26,27,29)
InChIKeyWPJLFBIJZCELDQ-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.11
Rot. Bonds5

About 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135616287) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135616287
Molecular FormulaC20H16F3N5O2S
Molecular Weight447.44 g/mol
Exact Mass447.10
IUPAC Name2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C1CC(C(=O)Nc2cccc(C(F)(F)F)c2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C20H16F3N5O2S/c21-20(22,23)13-7-4-8-14(9-13)24-17(30)15-10-16(29)25-18-26-19(27-28(15)18)31-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,24,30)(H,25,26,27,29)
InChIKeyWPJLFBIJZCELDQ-UHFFFAOYSA-N
XLogP4.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136836211
5-oxo-2-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4871045
(7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136718216
(7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 137095726
3-(2-methoxyphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654705
2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1227233
(7R)-2-(2-methylpropyl)-5-oxo-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881600
N-(3-chloro-4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4972409
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
2-(2-benzylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)-N-(4-fluorophenyl)acetamide
CID 135629927
(5R)-4,7-dioxo-N-phenyl-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876604
(7R)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135884766

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 135616287) is 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is O=C1CC(C(=O)Nc2cccc(C(F)(F)F)c2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is WPJLFBIJZCELDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c21-20(22,23)13-7-4-8-14(9-13)24-17(30)15-10-16(29)25-18-26-19(27-28(15)18)31-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,24,30)(H,25,26,27,29).
What are the key properties of 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135616287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).