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

C23H17ClN4 — CID 135603089

IUPAC(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C23H17ClN4/c24-20-12-10-19(11-13-20)22-14-21(27-23-25-15-26-28(22)23)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,22H,(H,25,26,27)/t22-/m0/s1
InChIKeyDQFZYAUKEHJUHF-QFIPXVFZSA-N
MW384.87 g/mol
LogP5.65
Rot. Bonds3

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

(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135603089) has the molecular formula C23H17ClN4 and a molecular weight of 384.87 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135603089
Molecular FormulaC23H17ClN4
Molecular Weight384.87 g/mol
Exact Mass384.11
IUPAC Name(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C23H17ClN4/c24-20-12-10-19(11-13-20)22-14-21(27-23-25-15-26-28(22)23)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,22H,(H,25,26,27)/t22-/m0/s1
InChIKeyDQFZYAUKEHJUHF-QFIPXVFZSA-N
XLogP5.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2036282
(7R)-7-(3,4-difluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135681085
7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135656908
5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5214596
(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920
(7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852399
(7R)-7-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136715276
(7R)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904848
(7R)-5-(3,4-difluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168660
7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2949564
(7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708822
5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3984284

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135603089) is (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DQFZYAUKEHJUHF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H17ClN4/c24-20-12-10-19(11-13-20)22-14-21(27-23-25-15-26-28(22)23)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,22H,(H,25,26,27)/t22-/m0/s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 384.87 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135603089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).