1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol

C20H21N5O2 — CID 3071187

IUPAC1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol
SMILESCOc1ccc(-c2nnc3c4ccccc4c(N(C)CC(C)O)nn23)cc1
InChIInChI=1S/C20H21N5O2/c1-13(26)12-24(2)20-17-7-5-4-6-16(17)19-22-21-18(25(19)23-20)14-8-10-15(27-3)11-9-14/h4-11,13,26H,12H2,1-3H3
InChIKeyVADKWPFFHZWTCM-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.77
Rot. Bonds5

About 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol

1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol (PubChem CID 3071187) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol
PubChem CID3071187
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol
SMILESCOc1ccc(-c2nnc3c4ccccc4c(N(C)CC(C)O)nn23)cc1
InChIInChI=1S/C20H21N5O2/c1-13(26)12-24(2)20-17-7-5-4-6-16(17)19-22-21-18(25(19)23-20)14-8-10-15(27-3)11-9-14/h4-11,13,26H,12H2,1-3H3
InChIKeyVADKWPFFHZWTCM-UHFFFAOYSA-N
XLogP2.77
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol (CID 3071187) is 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol is COc1ccc(-c2nnc3c4ccccc4c(N(C)CC(C)O)nn23)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol?
The InChIKey is VADKWPFFHZWTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13(26)12-24(2)20-17-7-5-4-6-16(17)19-22-21-18(25(19)23-20)14-8-10-15(27-3)11-9-14/h4-11,13,26H,12H2,1-3H3.
What are the key properties of 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol?
1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol has a molecular weight of 363.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol is sourced from PubChem (CID 3071187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).