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

C20H19FN4O — CID 135814179

IUPAC3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(F)cc1)N2
InChIInChI=1S/C20H19FN4O/c21-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)25-20(22-17)23-19(24-25)7-4-12-26/h1-3,5-6,8-11,13,18,26H,4,7,12H2,(H,22,23,24)/t18-/m1/s1
InChIKeyDHFFKOLWNNHQHQ-GOSISDBHSA-N
MW350.40 g/mol
LogP3.40
Rot. Bonds5

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

3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 135814179) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID135814179
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(F)cc1)N2
InChIInChI=1S/C20H19FN4O/c21-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)25-20(22-17)23-19(24-25)7-4-12-26/h1-3,5-6,8-11,13,18,26H,4,7,12H2,(H,22,23,24)/t18-/m1/s1
InChIKeyDHFFKOLWNNHQHQ-GOSISDBHSA-N
XLogP3.40
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The IUPAC name of 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) is 3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is OCCCc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(F)cc1)N2.
What is the InChIKey of 3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is DHFFKOLWNNHQHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19FN4O/c21-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)25-20(22-17)23-19(24-25)7-4-12-26/h1-3,5-6,8-11,13,18,26H,4,7,12H2,(H,22,23,24)/t18-/m1/s1.
What are the key properties of 3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 350.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 135814179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).