7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C19H21N7O — CID 66659801

IUPAC7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cnc(COc2nn3c(-c4ccccc4)nnc3cc2C(C)(C)C)n1
InChIInChI=1S/C19H21N7O/c1-19(2,3)14-10-16-21-22-17(13-8-6-5-7-9-13)26(16)24-18(14)27-11-15-20-12-25(4)23-15/h5-10,12H,11H2,1-4H3
InChIKeyFPKKOCPCXRSNQZ-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.80
Rot. Bonds4

About 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 66659801) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID66659801
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cnc(COc2nn3c(-c4ccccc4)nnc3cc2C(C)(C)C)n1
InChIInChI=1S/C19H21N7O/c1-19(2,3)14-10-16-21-22-17(13-8-6-5-7-9-13)26(16)24-18(14)27-11-15-20-12-25(4)23-15/h5-10,12H,11H2,1-4H3
InChIKeyFPKKOCPCXRSNQZ-UHFFFAOYSA-N
XLogP2.80
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 66659801) is 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is Cn1cnc(COc2nn3c(-c4ccccc4)nnc3cc2C(C)(C)C)n1.
What is the InChIKey of 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FPKKOCPCXRSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-19(2,3)14-10-16-21-22-17(13-8-6-5-7-9-13)26(16)24-18(14)27-11-15-20-12-25(4)23-15/h5-10,12H,11H2,1-4H3.
What are the key properties of 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 363.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 66659801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).