N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine

C19H19N9O2 — CID 131724950

IUPACN,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine
SMILESCN(C)CCn1ncnc1COc1nn2c(-c3ccon3)nnc2c2ccccc12
InChIInChI=1S/C19H19N9O2/c1-26(2)8-9-27-16(20-12-21-27)11-29-19-14-6-4-3-5-13(14)17-22-23-18(28(17)24-19)15-7-10-30-25-15/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyVMRWONPHVQRWBU-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.66
Rot. Bonds7

About N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine

N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine (PubChem CID 131724950) has the molecular formula C19H19N9O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine
PubChem CID131724950
Molecular FormulaC19H19N9O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC NameN,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine
SMILESCN(C)CCn1ncnc1COc1nn2c(-c3ccon3)nnc2c2ccccc12
InChIInChI=1S/C19H19N9O2/c1-26(2)8-9-27-16(20-12-21-27)11-29-19-14-6-4-3-5-13(14)17-22-23-18(28(17)24-19)15-7-10-30-25-15/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyVMRWONPHVQRWBU-UHFFFAOYSA-N
XLogP1.66
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine (CID 131724950) is N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine is CN(C)CCn1ncnc1COc1nn2c(-c3ccon3)nnc2c2ccccc12.
What is the InChIKey of N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine?
The InChIKey is VMRWONPHVQRWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N9O2/c1-26(2)8-9-27-16(20-12-21-27)11-29-19-14-6-4-3-5-13(14)17-22-23-18(28(17)24-19)15-7-10-30-25-15/h3-7,10,12H,8-9,11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine?
N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine has a molecular weight of 405.42 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine is sourced from PubChem (CID 131724950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).