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

C18H12BrClF2N4O — CID 136736570

IUPAC(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(Br)cc1[C@H]1C=C(c2ccc(Cl)cc2)Nc2ncnn21
InChIInChI=1S/C18H12BrClF2N4O/c19-11-3-6-16(27-17(21)22)13(7-11)15-8-14(10-1-4-12(20)5-2-10)25-18-23-9-24-26(15)18/h1-9,15,17H,(H,23,24,25)/t15-/m1/s1
InChIKeyDERUBOWXRIRKKF-OAHLLOKOSA-N
MW453.67 g/mol
LogP5.35
Rot. Bonds4

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

(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136736570) has the molecular formula C18H12BrClF2N4O and a molecular weight of 453.67 g/mol. Its IUPAC name is (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136736570
Molecular FormulaC18H12BrClF2N4O
Molecular Weight453.67 g/mol
Exact Mass451.99
IUPAC Name(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(Br)cc1[C@H]1C=C(c2ccc(Cl)cc2)Nc2ncnn21
InChIInChI=1S/C18H12BrClF2N4O/c19-11-3-6-16(27-17(21)22)13(7-11)15-8-14(10-1-4-12(20)5-2-10)25-18-23-9-24-26(15)18/h1-9,15,17H,(H,23,24,25)/t15-/m1/s1
InChIKeyDERUBOWXRIRKKF-OAHLLOKOSA-N
XLogP5.35
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736554
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136752278
7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4172576
(7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136752285
(7R)-7-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136715276
(7R)-7-[2-(difluoromethoxy)phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904834
7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4172699
(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736317
7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4198536
(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136824903
7-(2,4-dichlorophenyl)-5-[2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4610909
(7R)-5,7-bis[4-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137052674

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136736570) is (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)Oc1ccc(Br)cc1[C@H]1C=C(c2ccc(Cl)cc2)Nc2ncnn21.
What is the InChIKey of (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DERUBOWXRIRKKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12BrClF2N4O/c19-11-3-6-16(27-17(21)22)13(7-11)15-8-14(10-1-4-12(20)5-2-10)25-18-23-9-24-26(15)18/h1-9,15,17H,(H,23,24,25)/t15-/m1/s1.
What are the key properties of (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 453.67 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136736570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).