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

C21H24N4 — CID 136785450

IUPAC(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C[C@H](c3ccc(C(C)C)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C21H24N4/c1-14(2)16-8-10-17(11-9-16)19-12-20(18-6-4-15(3)5-7-18)25-21(24-19)22-13-23-25/h4-11,13-14,19-20H,12H2,1-3H3,(H,22,23,24)/t19-,20-/m1/s1
InChIKeyVURWMRDUQVGSOW-WOJBJXKFSA-N
MW332.45 g/mol
LogP4.86
Rot. Bonds3

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

(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136785450) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136785450
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C[C@H](c3ccc(C(C)C)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C21H24N4/c1-14(2)16-8-10-17(11-9-16)19-12-20(18-6-4-15(3)5-7-18)25-21(24-19)22-13-23-25/h4-11,13-14,19-20H,12H2,1-3H3,(H,22,23,24)/t19-,20-/m1/s1
InChIKeyVURWMRDUQVGSOW-WOJBJXKFSA-N
XLogP4.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136785450) is (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc([C@H]2C[C@H](c3ccc(C(C)C)cc3)Nc3ncnn32)cc1.
What is the InChIKey of (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VURWMRDUQVGSOW-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H24N4/c1-14(2)16-8-10-17(11-9-16)19-12-20(18-6-4-15(3)5-7-18)25-21(24-19)22-13-23-25/h4-11,13-14,19-20H,12H2,1-3H3,(H,22,23,24)/t19-,20-/m1/s1.
What are the key properties of (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 332.45 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136785450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).