(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H17FN4 — CID 136852472

IUPAC(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3ncnc3N2)cc1C
InChIInChI=1S/C19H17FN4/c1-12-3-4-15(9-13(12)2)17-10-18(14-5-7-16(20)8-6-14)24-19(23-17)21-11-22-24/h3-11,18H,1-2H3,(H,21,22,23)/t18-/m0/s1
InChIKeyUIWZTPKHFWACRP-SFHVURJKSA-N
MW320.37 g/mol
LogP4.09
Rot. Bonds2

About (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136852472) has the molecular formula C19H17FN4 and a molecular weight of 320.37 g/mol. Its IUPAC name is (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136852472
Molecular FormulaC19H17FN4
Molecular Weight320.37 g/mol
Exact Mass320.14
IUPAC Name(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3ncnc3N2)cc1C
InChIInChI=1S/C19H17FN4/c1-12-3-4-15(9-13(12)2)17-10-18(14-5-7-16(20)8-6-14)24-19(23-17)21-11-22-24/h3-11,18H,1-2H3,(H,21,22,23)/t18-/m0/s1
InChIKeyUIWZTPKHFWACRP-SFHVURJKSA-N
XLogP4.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4278179
(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2036282
(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852499
5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3564754
5-(4-fluorophenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3661532
7-(4-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537933
(7R)-5-(3,4-difluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168660
5-(2,4-difluorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4116570
5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3794493
(7R)-7-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736404
(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2537759
(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136689142

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136852472) is (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3ncnc3N2)cc1C.
What is the InChIKey of (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UIWZTPKHFWACRP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17FN4/c1-12-3-4-15(9-13(12)2)17-10-18(14-5-7-16(20)8-6-14)24-19(23-17)21-11-22-24/h3-11,18H,1-2H3,(H,21,22,23)/t18-/m0/s1.
What are the key properties of (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 320.37 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136852472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).