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

C15H14F3N5O2 — CID 137095726

IUPAC(7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C15H14F3N5O2/c1-2-8-3-5-9(6-4-8)19-12(25)10-7-11(24)20-14-21-13(15(16,17)18)22-23(10)14/h3-6,10H,2,7H2,1H3,(H,19,25)(H,20,21,22,24)/t10-/m1/s1
InChIKeyPCIRXJPTNPUPOW-SNVBAGLBSA-N
MW353.30 g/mol
LogP2.38
Rot. Bonds3

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

(7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 137095726) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID137095726
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name(7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C15H14F3N5O2/c1-2-8-3-5-9(6-4-8)19-12(25)10-7-11(24)20-14-21-13(15(16,17)18)22-23(10)14/h3-6,10H,2,7H2,1H3,(H,19,25)(H,20,21,22,24)/t10-/m1/s1
InChIKeyPCIRXJPTNPUPOW-SNVBAGLBSA-N
XLogP2.38
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 137095726) is (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is PCIRXJPTNPUPOW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c1-2-8-3-5-9(6-4-8)19-12(25)10-7-11(24)20-14-21-13(15(16,17)18)22-23(10)14/h3-6,10H,2,7H2,1H3,(H,19,25)(H,20,21,22,24)/t10-/m1/s1.
What are the key properties of (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 353.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 137095726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).