N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C14H16F2N6O — CID 133428503

IUPACN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1cnc(CNc2ccc3nnc(C(F)F)n3n2)o1
InChIInChI=1S/C14H16F2N6O/c1-14(2,3)8-6-18-11(23-8)7-17-9-4-5-10-19-20-13(12(15)16)22(10)21-9/h4-6,12H,7H2,1-3H3,(H,17,21)
InChIKeySKPGTUXYLSYCTR-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.96
Rot. Bonds4

About N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133428503) has the molecular formula C14H16F2N6O and a molecular weight of 322.32 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133428503
Molecular FormulaC14H16F2N6O
Molecular Weight322.32 g/mol
Exact Mass322.14
IUPAC NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1cnc(CNc2ccc3nnc(C(F)F)n3n2)o1
InChIInChI=1S/C14H16F2N6O/c1-14(2,3)8-6-18-11(23-8)7-17-9-4-5-10-19-20-13(12(15)16)22(10)21-9/h4-6,12H,7H2,1-3H3,(H,17,21)
InChIKeySKPGTUXYLSYCTR-UHFFFAOYSA-N
XLogP2.96
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133428503) is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)c1cnc(CNc2ccc3nnc(C(F)F)n3n2)o1.
What is the InChIKey of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is SKPGTUXYLSYCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N6O/c1-14(2,3)8-6-18-11(23-8)7-17-9-4-5-10-19-20-13(12(15)16)22(10)21-9/h4-6,12H,7H2,1-3H3,(H,17,21).
What are the key properties of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 322.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133428503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).