2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

C19H19N7O2 — CID 126937235

IUPAC2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1C1CCC(Nc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H19N7O2/c27-18-10-9-17(25-12-20-11-21-25)24-26(18)14-7-5-13(6-8-14)22-19-23-15-3-1-2-4-16(15)28-19/h1-4,9-14H,5-8H2,(H,22,23)
InChIKeyKROQFVKAOROHMP-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.56
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 126937235) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID126937235
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1C1CCC(Nc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H19N7O2/c27-18-10-9-17(25-12-20-11-21-25)24-26(18)14-7-5-13(6-8-14)22-19-23-15-3-1-2-4-16(15)28-19/h1-4,9-14H,5-8H2,(H,22,23)
InChIKeyKROQFVKAOROHMP-UHFFFAOYSA-N
XLogP2.56
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (CID 126937235) is 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is O=c1ccc(-n2cncn2)nn1C1CCC(Nc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is KROQFVKAOROHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c27-18-10-9-17(25-12-20-11-21-25)24-26(18)14-7-5-13(6-8-14)22-19-23-15-3-1-2-4-16(15)28-19/h1-4,9-14H,5-8H2,(H,22,23).
What are the key properties of 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 377.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126937235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).