N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H18ClF2N5 — CID 133428100

IUPACN-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)CC(Nc1ccc2nnc(C(F)F)n2n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF2N5/c1-10(2)9-13(11-3-5-12(18)6-4-11)21-14-7-8-15-22-23-17(16(19)20)25(15)24-14/h3-8,10,13,16H,9H2,1-2H3,(H,21,24)
InChIKeyBWIDRSVAXHEGAT-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.91
Rot. Bonds6

About N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133428100) has the molecular formula C17H18ClF2N5 and a molecular weight of 365.82 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133428100
Molecular FormulaC17H18ClF2N5
Molecular Weight365.82 g/mol
Exact Mass365.12
IUPAC NameN-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)CC(Nc1ccc2nnc(C(F)F)n2n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF2N5/c1-10(2)9-13(11-3-5-12(18)6-4-11)21-14-7-8-15-22-23-17(16(19)20)25(15)24-14/h3-8,10,13,16H,9H2,1-2H3,(H,21,24)
InChIKeyBWIDRSVAXHEGAT-UHFFFAOYSA-N
XLogP4.91
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133428100) is N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)CC(Nc1ccc2nnc(C(F)F)n2n1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is BWIDRSVAXHEGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N5/c1-10(2)9-13(11-3-5-12(18)6-4-11)21-14-7-8-15-22-23-17(16(19)20)25(15)24-14/h3-8,10,13,16H,9H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 365.82 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-methylbutyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133428100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).