3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C18H21N5O2 — CID 3070042

IUPAC3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)nnn2C(=O)C1CCCCC1
InChIInChI=1S/C18H21N5O2/c1-11-9-16(24)20-21-17(11)13-7-8-15-14(10-13)19-22-23(15)18(25)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,20,24)
InChIKeyWJDFAMDAVCIXJU-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.51
Rot. Bonds2

About 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 3070042) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID3070042
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)nnn2C(=O)C1CCCCC1
InChIInChI=1S/C18H21N5O2/c1-11-9-16(24)20-21-17(11)13-7-8-15-14(10-13)19-22-23(15)18(25)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,20,24)
InChIKeyWJDFAMDAVCIXJU-UHFFFAOYSA-N
XLogP2.51
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 3070042) is 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc2c(c1)nnn2C(=O)C1CCCCC1.
What is the InChIKey of 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is WJDFAMDAVCIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-11-9-16(24)20-21-17(11)13-7-8-15-14(10-13)19-22-23(15)18(25)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,20,24).
What are the key properties of 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 339.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 3070042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).