(7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C25H21ClN4O — CID 136748809

IUPAC(7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccccc1[C@@H]1C=C(c2ccc(Cl)cc2)Nc2nc(-c3ccccc3)nn21
InChIInChI=1S/C25H21ClN4O/c1-2-31-23-11-7-6-10-20(23)22-16-21(17-12-14-19(26)15-13-17)27-25-28-24(29-30(22)25)18-8-4-3-5-9-18/h3-16,22H,2H2,1H3,(H,27,28,29)/t22-/m0/s1
InChIKeyQLDHWJYEIRVHRF-QFIPXVFZSA-N
MW428.92 g/mol
LogP6.05
Rot. Bonds5

About (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136748809) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136748809
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name(7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccccc1[C@@H]1C=C(c2ccc(Cl)cc2)Nc2nc(-c3ccccc3)nn21
InChIInChI=1S/C25H21ClN4O/c1-2-31-23-11-7-6-10-20(23)22-16-21(17-12-14-19(26)15-13-17)27-25-28-24(29-30(22)25)18-8-4-3-5-9-18/h3-16,22H,2H2,1H3,(H,27,28,29)/t22-/m0/s1
InChIKeyQLDHWJYEIRVHRF-QFIPXVFZSA-N
XLogP6.05
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136815743
2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3697282
[(7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-methylsulfonylazanide
CID 135995325
methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1192274
7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781206
5-(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2921137
(7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136878366
7-[2-(difluoromethoxy)phenyl]-2-methyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4084374
(7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178162653
(7S)-7-(2,4-dichlorophenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904867
5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3752183
N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 135970570

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136748809) is (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccccc1[C@@H]1C=C(c2ccc(Cl)cc2)Nc2nc(-c3ccccc3)nn21.
What is the InChIKey of (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QLDHWJYEIRVHRF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClN4O/c1-2-31-23-11-7-6-10-20(23)22-16-21(17-12-14-19(26)15-13-17)27-25-28-24(29-30(22)25)18-8-4-3-5-9-18/h3-16,22H,2H2,1H3,(H,27,28,29)/t22-/m0/s1.
What are the key properties of (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 428.92 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136748809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).