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

C21H21BrN4O — CID 4677173

IUPAC3-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESCc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C21H21BrN4O/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/h4-11,13,19,27H,2-3,12H2,1H3,(H,23,24,25)
InChIKeyZGEFYBKAJXAZLE-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.33
Rot. Bonds5

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

3-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 4677173) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-7-(4-methylphenyl)-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-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID4677173
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name3-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESCc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C21H21BrN4O/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/h4-11,13,19,27H,2-3,12H2,1H3,(H,23,24,25)
InChIKeyZGEFYBKAJXAZLE-UHFFFAOYSA-N
XLogP4.33
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.33
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-methylphenyl)-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-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 4677173) is 3-[5-(4-bromophenyl)-7-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is Cc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is ZGEFYBKAJXAZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/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/h4-11,13,19,27H,2-3,12H2,1H3,(H,23,24,25).
What are the key properties of 3-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 425.33 g/mol, XLogP of 4.33, 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-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 4677173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).