5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H17FN4 — CID 3345560

IUPAC5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cccc(C2CC(c3ccc(F)cc3)Nc3ncnn32)c1
InChIInChI=1S/C18H17FN4/c1-12-3-2-4-14(9-12)17-10-16(13-5-7-15(19)8-6-13)22-18-20-11-21-23(17)18/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)
InChIKeyLVWREOUVEGWRIV-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.87
Rot. Bonds2

About 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3345560) has the molecular formula C18H17FN4 and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3345560
Molecular FormulaC18H17FN4
Molecular Weight308.36 g/mol
Exact Mass308.14
IUPAC Name5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cccc(C2CC(c3ccc(F)cc3)Nc3ncnn32)c1
InChIInChI=1S/C18H17FN4/c1-12-3-2-4-14(9-12)17-10-16(13-5-7-15(19)8-6-13)22-18-20-11-21-23(17)18/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)
InChIKeyLVWREOUVEGWRIV-UHFFFAOYSA-N
XLogP3.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.87
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
N-(2-phenylethyl)-N'-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-3-yl}thiourea
CID 1296269
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-(4-Chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3473222

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3345560) is 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cccc(C2CC(c3ccc(F)cc3)Nc3ncnn32)c1.
What is the InChIKey of 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LVWREOUVEGWRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4/c1-12-3-2-4-14(9-12)17-10-16(13-5-7-15(19)8-6-13)22-18-20-11-21-23(17)18/h2-9,11,16-17H,10H2,1H3,(H,20,21,22).
What are the key properties of 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 308.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3345560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).