(5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H15ClF2N4O — CID 1243650

IUPAC(5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C18H15ClF2N4O/c19-13-5-1-11(2-6-13)15-9-16(25-18(24-15)22-10-23-25)12-3-7-14(8-4-12)26-17(20)21/h1-8,10,15-17H,9H2,(H,22,23,24)/t15-,16-/m1/s1
InChIKeyQNJUYGJRLUZRPY-HZPDHXFCSA-N
MW376.79 g/mol
LogP4.68
Rot. Bonds4

About (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1243650) has the molecular formula C18H15ClF2N4O and a molecular weight of 376.79 g/mol. Its IUPAC name is (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1243650
Molecular FormulaC18H15ClF2N4O
Molecular Weight376.79 g/mol
Exact Mass376.09
IUPAC Name(5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C18H15ClF2N4O/c19-13-5-1-11(2-6-13)15-9-16(25-18(24-15)22-10-23-25)12-3-7-14(8-4-12)26-17(20)21/h1-8,10,15-17H,9H2,(H,22,23,24)/t15-,16-/m1/s1
InChIKeyQNJUYGJRLUZRPY-HZPDHXFCSA-N
XLogP4.68
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4174928
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 178156441
(5R,7R)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4143815
(5S,7S)-7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688850
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474
(5R,7S)-7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135934732
(5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664037
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1243650) is (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)Oc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3ncnn32)cc1.
What is the InChIKey of (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QNJUYGJRLUZRPY-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H15ClF2N4O/c19-13-5-1-11(2-6-13)15-9-16(25-18(24-15)22-10-23-25)12-3-7-14(8-4-12)26-17(20)21/h1-8,10,15-17H,9H2,(H,22,23,24)/t15-,16-/m1/s1.
What are the key properties of (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 376.79 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1243650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).