2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C14H16F2N4O2 — CID 18731709

IUPAC2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCc1cc(C(F)F)c(C)nc1-n1c(=O)n2n(c1=O)CCCC2
InChIInChI=1S/C14H16F2N4O2/c1-8-7-10(11(15)16)9(2)17-12(8)20-13(21)18-5-3-4-6-19(18)14(20)22/h7,11H,3-6H2,1-2H3
InChIKeyDSPSPSZERAJEIR-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.54
Rot. Bonds2

About 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 18731709) has the molecular formula C14H16F2N4O2 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID18731709
Molecular FormulaC14H16F2N4O2
Molecular Weight310.30 g/mol
Exact Mass310.12
IUPAC Name2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCc1cc(C(F)F)c(C)nc1-n1c(=O)n2n(c1=O)CCCC2
InChIInChI=1S/C14H16F2N4O2/c1-8-7-10(11(15)16)9(2)17-12(8)20-13(21)18-5-3-4-6-19(18)14(20)22/h7,11H,3-6H2,1-2H3
InChIKeyDSPSPSZERAJEIR-UHFFFAOYSA-N
XLogP1.54
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 18731709) is 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is Cc1cc(C(F)F)c(C)nc1-n1c(=O)n2n(c1=O)CCCC2.
What is the InChIKey of 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is DSPSPSZERAJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2/c1-8-7-10(11(15)16)9(2)17-12(8)20-13(21)18-5-3-4-6-19(18)14(20)22/h7,11H,3-6H2,1-2H3.
What are the key properties of 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 310.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-3,6-dimethyl-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 18731709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).