5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H21ClN4 — CID 135686007

IUPAC5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc(C2CC(c3ccc(Cl)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C20H21ClN4/c1-13(2)14-3-5-16(6-4-14)19-11-18(15-7-9-17(21)10-8-15)24-20-22-12-23-25(19)20/h3-10,12-13,18-19H,11H2,1-2H3,(H,22,23,24)
InChIKeyYMXFXBPPGOVYQX-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.20
Rot. Bonds3

About 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135686007) has the molecular formula C20H21ClN4 and a molecular weight of 352.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135686007
Molecular FormulaC20H21ClN4
Molecular Weight352.87 g/mol
Exact Mass352.15
IUPAC Name5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc(C2CC(c3ccc(Cl)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C20H21ClN4/c1-13(2)14-3-5-16(6-4-14)19-11-18(15-7-9-17(21)10-8-15)24-20-22-12-23-25(19)20/h3-10,12-13,18-19H,11H2,1-2H3,(H,22,23,24)
InChIKeyYMXFXBPPGOVYQX-UHFFFAOYSA-N
XLogP5.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135686007) is 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)c1ccc(C2CC(c3ccc(Cl)cc3)Nc3ncnn32)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YMXFXBPPGOVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4/c1-13(2)14-3-5-16(6-4-14)19-11-18(15-7-9-17(21)10-8-15)24-20-22-12-23-25(19)20/h3-10,12-13,18-19H,11H2,1-2H3,(H,22,23,24).
What are the key properties of 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 352.87 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135686007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).