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

C20H18BrClN4O — CID 3456161

IUPAC3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2
InChIInChI=1S/C20H18BrClN4O/c21-15-7-3-13(4-8-15)17-12-18(14-5-9-16(22)10-6-14)26-20(23-17)24-19(25-26)2-1-11-27/h3-10,12,18,27H,1-2,11H2,(H,23,24,25)
InChIKeyCRZBERNAWPNGAN-UHFFFAOYSA-N
MW445.75 g/mol
LogP4.67
Rot. Bonds5

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

3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 3456161) has the molecular formula C20H18BrClN4O and a molecular weight of 445.75 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID3456161
Molecular FormulaC20H18BrClN4O
Molecular Weight445.75 g/mol
Exact Mass444.04
IUPAC Name3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2
InChIInChI=1S/C20H18BrClN4O/c21-15-7-3-13(4-8-15)17-12-18(14-5-9-16(22)10-6-14)26-20(23-17)24-19(25-26)2-1-11-27/h3-10,12,18,27H,1-2,11H2,(H,23,24,25)
InChIKeyCRZBERNAWPNGAN-UHFFFAOYSA-N
XLogP4.67
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.75
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The IUPAC name of 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 3456161) is 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is OCCCc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2.
What is the InChIKey of 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is CRZBERNAWPNGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O/c21-15-7-3-13(4-8-15)17-12-18(14-5-9-16(22)10-6-14)26-20(23-17)24-19(25-26)2-1-11-27/h3-10,12,18,27H,1-2,11H2,(H,23,24,25).
What are the key properties of 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 445.75 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 3456161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).