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

C19H18ClFN4 — CID 136668187

IUPAC(5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1C
InChIInChI=1S/C19H18ClFN4/c1-11-6-7-13(8-12(11)2)16-9-17(25-19(24-16)22-10-23-25)18-14(20)4-3-5-15(18)21/h3-8,10,16-17H,9H2,1-2H3,(H,22,23,24)/t16-,17-/m1/s1
InChIKeyLZNVQBRDZXFMNM-IAGOWNOFSA-N
MW356.83 g/mol
LogP4.83
Rot. Bonds2

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

(5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136668187) has the molecular formula C19H18ClFN4 and a molecular weight of 356.83 g/mol. Its IUPAC name is (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136668187
Molecular FormulaC19H18ClFN4
Molecular Weight356.83 g/mol
Exact Mass356.12
IUPAC Name(5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1C
InChIInChI=1S/C19H18ClFN4/c1-11-6-7-13(8-12(11)2)16-9-17(25-19(24-16)22-10-23-25)18-14(20)4-3-5-15(18)21/h3-8,10,16-17H,9H2,1-2H3,(H,22,23,24)/t16-,17-/m1/s1
InChIKeyLZNVQBRDZXFMNM-IAGOWNOFSA-N
XLogP4.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135682847
(5R,7S)-7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304240
7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4611611
(5S,7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668188
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
5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947052
(5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668194
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474
(5S,7R)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135832746
7-(2-fluorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5012186
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5R,7R)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136668187) is (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc([C@H]2C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1C.
What is the InChIKey of (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LZNVQBRDZXFMNM-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H18ClFN4/c1-11-6-7-13(8-12(11)2)16-9-17(25-19(24-16)22-10-23-25)18-14(20)4-3-5-15(18)21/h3-8,10,16-17H,9H2,1-2H3,(H,22,23,24)/t16-,17-/m1/s1.
What are the key properties of (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 356.83 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136668187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).