3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine

C17H23F3N6 — CID 24680587

IUPAC3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
SMILESC=CCN(CC=C)C(CNc1ccc2nnc(C(F)(F)F)n2n1)C(C)C
InChIInChI=1S/C17H23F3N6/c1-5-9-25(10-6-2)13(12(3)4)11-21-14-7-8-15-22-23-16(17(18,19)20)26(15)24-14/h5-8,12-13H,1-2,9-11H2,3-4H3,(H,21,24)
InChIKeyGUNMFLIYACCRDW-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.25
Rot. Bonds9

About 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine

3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine (PubChem CID 24680587) has the molecular formula C17H23F3N6 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
PubChem CID24680587
Molecular FormulaC17H23F3N6
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Name3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
SMILESC=CCN(CC=C)C(CNc1ccc2nnc(C(F)(F)F)n2n1)C(C)C
InChIInChI=1S/C17H23F3N6/c1-5-9-25(10-6-2)13(12(3)4)11-21-14-7-8-15-22-23-16(17(18,19)20)26(15)24-14/h5-8,12-13H,1-2,9-11H2,3-4H3,(H,21,24)
InChIKeyGUNMFLIYACCRDW-UHFFFAOYSA-N
XLogP3.25
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?
The IUPAC name of 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine (CID 24680587) is 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?
The canonical SMILES for 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine is C=CCN(CC=C)C(CNc1ccc2nnc(C(F)(F)F)n2n1)C(C)C.
What is the InChIKey of 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?
The InChIKey is GUNMFLIYACCRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6/c1-5-9-25(10-6-2)13(12(3)4)11-21-14-7-8-15-22-23-16(17(18,19)20)26(15)24-14/h5-8,12-13H,1-2,9-11H2,3-4H3,(H,21,24).
What are the key properties of 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?
3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine has a molecular weight of 368.41 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine is sourced from PubChem (CID 24680587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).