(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H14F2N4 — CID 2537759

IUPAC(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=C[C@@H](c3ccc(F)cc3F)n3ncnc3N2)cc1
InChIInChI=1S/C18H14F2N4/c1-11-2-4-12(5-3-11)16-9-17(24-18(23-16)21-10-22-24)14-7-6-13(19)8-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m0/s1
InChIKeyKIOCQRSBAFDZKK-KRWDZBQOSA-N
MW324.33 g/mol
LogP3.92
Rot. Bonds2

About (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2537759) has the molecular formula C18H14F2N4 and a molecular weight of 324.33 g/mol. Its IUPAC name is (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2537759
Molecular FormulaC18H14F2N4
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=C[C@@H](c3ccc(F)cc3F)n3ncnc3N2)cc1
InChIInChI=1S/C18H14F2N4/c1-11-2-4-12(5-3-11)16-9-17(24-18(23-16)21-10-22-24)14-7-6-13(19)8-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m0/s1
InChIKeyKIOCQRSBAFDZKK-KRWDZBQOSA-N
XLogP3.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1109719
(7R)-7-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736404
(7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931136
(7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931135
(7R)-7-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136879912
(7R)-7-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852361
5-(4-bromophenyl)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3319897
(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136899097
(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852472
7-(2,5-dimethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781262
(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736441

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2537759) is (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2=C[C@@H](c3ccc(F)cc3F)n3ncnc3N2)cc1.
What is the InChIKey of (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KIOCQRSBAFDZKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14F2N4/c1-11-2-4-12(5-3-11)16-9-17(24-18(23-16)21-10-22-24)14-7-6-13(19)8-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 324.33 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2537759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).