(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H14Cl2N4 — CID 1109719

IUPAC(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=C[C@@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C18H14Cl2N4/c1-11-2-4-12(5-3-11)16-9-17(24-18(23-16)21-10-22-24)14-7-6-13(19)8-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m0/s1
InChIKeyFJAQRJUALMXVGH-KRWDZBQOSA-N
MW357.24 g/mol
LogP4.95
Rot. Bonds2

About (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1109719) has the molecular formula C18H14Cl2N4 and a molecular weight of 357.24 g/mol. Its IUPAC name is (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1109719
Molecular FormulaC18H14Cl2N4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=C[C@@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C18H14Cl2N4/c1-11-2-4-12(5-3-11)16-9-17(24-18(23-16)21-10-22-24)14-7-6-13(19)8-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m0/s1
InChIKeyFJAQRJUALMXVGH-KRWDZBQOSA-N
XLogP4.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708822
(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2537759
N-[3-[7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
CID 3779075
(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920
7-(2,5-dimethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781262
(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904917
(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736359
(7R)-7-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736404
(7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708866
(7R)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736554
(7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931135
(7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931136

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1109719) is (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2=C[C@@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)cc1.
What is the InChIKey of (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FJAQRJUALMXVGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14Cl2N4/c1-11-2-4-12(5-3-11)16-9-17(24-18(23-16)21-10-22-24)14-7-6-13(19)8-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 357.24 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1109719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).