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

C20H19BrN4O — CID 3365949

IUPAC3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1cccc(Br)c1)C=C(c1ccccc1)N2
InChIInChI=1S/C20H19BrN4O/c21-16-9-4-8-15(12-16)18-13-17(14-6-2-1-3-7-14)22-20-23-19(10-5-11-26)24-25(18)20/h1-4,6-9,12-13,18,26H,5,10-11H2,(H,22,23,24)
InChIKeyARKNYBMEXWIBSM-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.02
Rot. Bonds5

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

3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 3365949) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID3365949
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC Name3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1cccc(Br)c1)C=C(c1ccccc1)N2
InChIInChI=1S/C20H19BrN4O/c21-16-9-4-8-15(12-16)18-13-17(14-6-2-1-3-7-14)22-20-23-19(10-5-11-26)24-25(18)20/h1-4,6-9,12-13,18,26H,5,10-11H2,(H,22,23,24)
InChIKeyARKNYBMEXWIBSM-UHFFFAOYSA-N
XLogP4.02
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The IUPAC name of 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 3365949) is 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is OCCCc1nc2n(n1)C(c1cccc(Br)c1)C=C(c1ccccc1)N2.
What is the InChIKey of 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is ARKNYBMEXWIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c21-16-9-4-8-15(12-16)18-13-17(14-6-2-1-3-7-14)22-20-23-19(10-5-11-26)24-25(18)20/h1-4,6-9,12-13,18,26H,5,10-11H2,(H,22,23,24).
What are the key properties of 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 411.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-bromophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 3365949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).