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

C17H13ClF2N4 — CID 135682847

IUPAC(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc([C@@H]2C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C17H13ClF2N4/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/h1-7,9,14-15H,8H2,(H,21,22,23)/t14-,15+/m0/s1
InChIKeyDOUNKNPLRLVWTH-LSDHHAIUSA-N
MW346.77 g/mol
LogP4.36
Rot. Bonds2

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

(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135682847) has the molecular formula C17H13ClF2N4 and a molecular weight of 346.77 g/mol. Its IUPAC name is (5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135682847
Molecular FormulaC17H13ClF2N4
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc([C@@H]2C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C17H13ClF2N4/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/h1-7,9,14-15H,8H2,(H,21,22,23)/t14-,15+/m0/s1
InChIKeyDOUNKNPLRLVWTH-LSDHHAIUSA-N
XLogP4.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3825021
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474
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
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5R,7R)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085788
(5S,7S)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085787
(5S,7R)-7-(4-fluorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667722
(5R,7S)-5-(4-fluorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661208
7-(2-fluorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5012186

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (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) is (5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc([C@@H]2C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1.
What is the InChIKey of (5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DOUNKNPLRLVWTH-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H13ClF2N4/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/h1-7,9,14-15H,8H2,(H,21,22,23)/t14-,15+/m0/s1.
What are the key properties of (5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 346.77 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135682847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).