1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one

C21H21FN4O2 — CID 7370352

IUPAC1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
SMILESCCC(=O)N1c2ncnn2[C@H](c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H21FN4O2/c1-3-20(27)25-18(14-6-10-17(28-2)11-7-14)12-19(26-21(25)23-13-24-26)15-4-8-16(22)9-5-15/h4-11,13,18-19H,3,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyXEQVCSZVGKRZLM-OALUTQOASA-N
MW380.42 g/mol
LogP3.90
Rot. Bonds4

About 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one

1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one (PubChem CID 7370352) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
PubChem CID7370352
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
SMILESCCC(=O)N1c2ncnn2[C@H](c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H21FN4O2/c1-3-20(27)25-18(14-6-10-17(28-2)11-7-14)12-19(26-21(25)23-13-24-26)15-4-8-16(22)9-5-15/h4-11,13,18-19H,3,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyXEQVCSZVGKRZLM-OALUTQOASA-N
XLogP3.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one with MolForge

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Related Compounds

5-[2-(Difluoromethoxy)phenyl]-7-(4-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3237039
5-(4-Ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3823313
5-(4-Fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662456
7-(2-Methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662654
5-(4-Methoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3640632
5,7-Bis(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3734625
N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 3745344
5-(4-Ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3829470
Methyl 4-(5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenyl ether
CID 4087450
5-(4-Methoxyphenyl)-7-(3-methylphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5158992
(3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
CID 127034179
5-(4-Methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2947579

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one (CID 7370352) is 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one is CCC(=O)N1c2ncnn2[C@H](c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The InChIKey is XEQVCSZVGKRZLM-OALUTQOASA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-3-20(27)25-18(14-6-10-17(28-2)11-7-14)12-19(26-21(25)23-13-24-26)15-4-8-16(22)9-5-15/h4-11,13,18-19H,3,12H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 7370352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).