2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one

C19H21N5O2 — CID 169128997

IUPAC2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one
SMILESCc1c(-c2ncn(C3CCCCO3)n2)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C19H21N5O2/c1-14-16(18-20-13-24(22-18)17-9-5-6-10-26-17)11-21-23(19(14)25)12-15-7-3-2-4-8-15/h2-4,7-8,11,13,17H,5-6,9-10,12H2,1H3
InChIKeyUECONXYFEFKVQI-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.56
Rot. Bonds4

About 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one

2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one (PubChem CID 169128997) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one
PubChem CID169128997
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one
SMILESCc1c(-c2ncn(C3CCCCO3)n2)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C19H21N5O2/c1-14-16(18-20-13-24(22-18)17-9-5-6-10-26-17)11-21-23(19(14)25)12-15-7-3-2-4-8-15/h2-4,7-8,11,13,17H,5-6,9-10,12H2,1H3
InChIKeyUECONXYFEFKVQI-UHFFFAOYSA-N
XLogP2.56
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one (CID 169128997) is 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one is Cc1c(-c2ncn(C3CCCCO3)n2)cnn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one?
The InChIKey is UECONXYFEFKVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-14-16(18-20-13-24(22-18)17-9-5-6-10-26-17)11-21-23(19(14)25)12-15-7-3-2-4-8-15/h2-4,7-8,11,13,17H,5-6,9-10,12H2,1H3.
What are the key properties of 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one?
2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one has a molecular weight of 351.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one is sourced from PubChem (CID 169128997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).