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

C18H18N4 — CID 4594411

IUPAC5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C18H18N4/c1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)22-18(21-16)19-12-20-22/h2-10,12,16-17H,11H2,1H3,(H,19,20,21)
InChIKeyGKFVKVSTVJKHMZ-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.73
Rot. Bonds2

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

5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4594411) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4594411
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C18H18N4/c1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)22-18(21-16)19-12-20-22/h2-10,12,16-17H,11H2,1H3,(H,19,20,21)
InChIKeyGKFVKVSTVJKHMZ-UHFFFAOYSA-N
XLogP3.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Methylphenyl)-7-phenyl-4,7-dihydro(1,2,4)triazolo(1,5-A)pyrimidine
CID 3803996
5,7-Diphenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 598916
5,7-Bis(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 663132
7-(4-Ethylphenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3794549
(5E)-5-benzylidene-9-phenyl-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline
CID 135512338
(5E)-5-(4-fluorobenzylidene)-9-(4-fluorophenyl)-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline
CID 135512388
N-(5,7-diphenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanesulfonamide
CID 3796055
[1,2,4]Triazolo[1,5-a]pyrimidine, 1,7-dihydro-5,7-diphenyl-
CID 607424
1-Benzhydryl-1,2,4-triazole
CID 3361302
5-(4-Fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947163
7-(3-Methylphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2947181
5-(3-Bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3244568

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4594411) is 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is GKFVKVSTVJKHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4/c1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)22-18(21-16)19-12-20-22/h2-10,12,16-17H,11H2,1H3,(H,19,20,21).
What are the key properties of 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 290.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4594411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).