(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H11ClF2N4 — CID 929593

IUPAC(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2=C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C17H11ClF2N4/c18-12-2-1-3-13(20)16(12)15-8-14(10-4-6-11(19)7-5-10)23-17-21-9-22-24(15)17/h1-9,15H,(H,21,22,23)/t15-/m1/s1
InChIKeyRVCRMXKVBCXYKO-OAHLLOKOSA-N
MW344.75 g/mol
LogP4.27
Rot. Bonds2

About (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 929593) has the molecular formula C17H11ClF2N4 and a molecular weight of 344.75 g/mol. Its IUPAC name is (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID929593
Molecular FormulaC17H11ClF2N4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2=C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C17H11ClF2N4/c18-12-2-1-3-13(20)16(12)15-8-14(10-4-6-11(19)7-5-10)23-17-21-9-22-24(15)17/h1-9,15H,(H,21,22,23)/t15-/m1/s1
InChIKeyRVCRMXKVBCXYKO-OAHLLOKOSA-N
XLogP4.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-(2-chloro-6-fluorophenyl)-5-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135726857
(7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736525
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine;7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 167640404
7-(2-chloro-6-fluorophenyl)-5-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3776124
(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2036282
(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920
(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2537759
(4S)-4-(2-chloro-6-fluorophenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668102
7-(2,3-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3527814
5-(4-fluorophenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3661532
7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4278179

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 929593) is (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2=C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1.
What is the InChIKey of (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RVCRMXKVBCXYKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H11ClF2N4/c18-12-2-1-3-13(20)16(12)15-8-14(10-4-6-11(19)7-5-10)23-17-21-9-22-24(15)17/h1-9,15H,(H,21,22,23)/t15-/m1/s1.
What are the key properties of (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 344.75 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 929593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).