5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H16N4 — CID 598916

IUPAC5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H16N4/c1-3-7-13(8-4-1)15-11-16(14-9-5-2-6-10-14)21-17(20-15)18-12-19-21/h1-10,12,15-16H,11H2,(H,18,19,20)
InChIKeyNGHCNFXRJGVWPP-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.42
Rot. Bonds2

About 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 598916) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID598916
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H16N4/c1-3-7-13(8-4-1)15-11-16(14-9-5-2-6-10-14)21-17(20-15)18-12-19-21/h1-10,12,15-16H,11H2,(H,18,19,20)
InChIKeyNGHCNFXRJGVWPP-UHFFFAOYSA-N
XLogP3.42
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 598916) is 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1.
What is the InChIKey of 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NGHCNFXRJGVWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-3-7-13(8-4-1)15-11-16(14-9-5-2-6-10-14)21-17(20-15)18-12-19-21/h1-10,12,15-16H,11H2,(H,18,19,20).
What are the key properties of 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 276.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 598916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).