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

C18H17BrN4O2 — CID 4115301

IUPAC3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1ccco1)C=C(c1ccc(Br)cc1)N2
InChIInChI=1S/C18H17BrN4O2/c19-13-7-5-12(6-8-13)14-11-15(16-3-2-10-25-16)23-18(20-14)21-17(22-23)4-1-9-24/h2-3,5-8,10-11,15,24H,1,4,9H2,(H,20,21,22)
InChIKeyNKFTVWWQMCDYME-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.61
Rot. Bonds5

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

3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 4115301) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID4115301
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1ccco1)C=C(c1ccc(Br)cc1)N2
InChIInChI=1S/C18H17BrN4O2/c19-13-7-5-12(6-8-13)14-11-15(16-3-2-10-25-16)23-18(20-14)21-17(22-23)4-1-9-24/h2-3,5-8,10-11,15,24H,1,4,9H2,(H,20,21,22)
InChIKeyNKFTVWWQMCDYME-UHFFFAOYSA-N
XLogP3.61
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-7-(furan-2-yl)-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-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 4115301) is 3-[5-(4-bromophenyl)-7-(furan-2-yl)-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-(furan-2-yl)-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-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is OCCCc1nc2n(n1)C(c1ccco1)C=C(c1ccc(Br)cc1)N2.
What is the InChIKey of 3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is NKFTVWWQMCDYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c19-13-7-5-12(6-8-13)14-11-15(16-3-2-10-25-16)23-18(20-14)21-17(22-23)4-1-9-24/h2-3,5-8,10-11,15,24H,1,4,9H2,(H,20,21,22).
What are the key properties of 3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 401.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 4115301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).