3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

C21H21FN4O — CID 75638987

IUPAC3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESCc1ccc(C2CC(c3ccc(F)cc3)=Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C21H21FN4O/c1-14-4-6-16(7-5-14)19-13-18(15-8-10-17(22)11-9-15)23-21-24-20(3-2-12-27)25-26(19)21/h4-11,19,27H,2-3,12-13H2,1H3
InChIKeyRMSHTMBALJBFHG-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.76
Rot. Bonds5

About 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 75638987) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID75638987
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESCc1ccc(C2CC(c3ccc(F)cc3)=Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C21H21FN4O/c1-14-4-6-16(7-5-14)19-13-18(15-8-10-17(22)11-9-15)23-21-24-20(3-2-12-27)25-26(19)21/h4-11,19,27H,2-3,12-13H2,1H3
InChIKeyRMSHTMBALJBFHG-UHFFFAOYSA-N
XLogP3.76
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-(4-methylphenyl)-5-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 75636217
5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
CID 139227223
4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 75637357
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 75638100
3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 135814179
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600813
7-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75640847
5-(4-fluorophenyl)-2-methyl-3-phenyl-7-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 17121149
(5S)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrimidine
CID 7392449
3-(4-fluorophenyl)-2-(4-methylphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 134613023
2-[2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-fluorophenyl)acetamide
CID 22547918

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The IUPAC name of 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 75638987) is 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is Cc1ccc(C2CC(c3ccc(F)cc3)=Nc3nc(CCCO)nn32)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is RMSHTMBALJBFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14-4-6-16(7-5-14)19-13-18(15-8-10-17(22)11-9-15)23-21-24-20(3-2-12-27)25-26(19)21/h4-11,19,27H,2-3,12-13H2,1H3.
What are the key properties of 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 364.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 75638987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).