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

C23H17FN4 — CID 2036282

IUPAC(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C23H17FN4/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
InChIKeyDLBVPRQTWXQVBV-QFIPXVFZSA-N
MW368.42 g/mol
LogP5.14
Rot. Bonds3

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

(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2036282) has the molecular formula C23H17FN4 and a molecular weight of 368.42 g/mol. Its IUPAC name is (7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2036282
Molecular FormulaC23H17FN4
Molecular Weight368.42 g/mol
Exact Mass368.14
IUPAC Name(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C23H17FN4/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
InChIKeyDLBVPRQTWXQVBV-QFIPXVFZSA-N
XLogP5.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135603089
(7R)-7-(3,4-difluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135681085
7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4278179
(7R)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904848
5-(4-fluorophenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3661532
(7R)-5-(3,4-difluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168660
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852472
5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3984284
7-(4-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537933
N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3396363
(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2036282) is (7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1.
What is the InChIKey of (7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DLBVPRQTWXQVBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H17FN4/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-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 368.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2036282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).