N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H16BrF2N5 — CID 133430055

IUPACN-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(Cc1cccc(Br)c1)Nc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C16H16BrF2N5/c1-16(2,9-10-4-3-5-11(17)8-10)20-12-6-7-13-21-22-15(14(18)19)24(13)23-12/h3-8,14H,9H2,1-2H3,(H,20,23)
InChIKeyMPXYGVDMAQRJST-UHFFFAOYSA-N
MW396.24 g/mol
LogP4.26
Rot. Bonds5

About N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133430055) has the molecular formula C16H16BrF2N5 and a molecular weight of 396.24 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133430055
Molecular FormulaC16H16BrF2N5
Molecular Weight396.24 g/mol
Exact Mass395.06
IUPAC NameN-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(Cc1cccc(Br)c1)Nc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C16H16BrF2N5/c1-16(2,9-10-4-3-5-11(17)8-10)20-12-6-7-13-21-22-15(14(18)19)24(13)23-12/h3-8,14H,9H2,1-2H3,(H,20,23)
InChIKeyMPXYGVDMAQRJST-UHFFFAOYSA-N
XLogP4.26
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133430008
3-(difluoromethyl)-N-(3-methylbutyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133365986
methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate
CID 133429790
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-3-methylbutanamide
CID 133443835
methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
CID 133449619
2-[(3-bromophenyl)methylamino]-2-methylpropan-1-ol
CID 4715466
1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene
CID 64718331
6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133498849
5-(3-bromophenyl)-N,4,4-trimethylpentan-2-amine
CID 64715737
N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 97235042
2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol
CID 122239688
3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133430055) is N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(Cc1cccc(Br)c1)Nc1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is MPXYGVDMAQRJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N5/c1-16(2,9-10-4-3-5-11(17)8-10)20-12-6-7-13-21-22-15(14(18)19)24(13)23-12/h3-8,14H,9H2,1-2H3,(H,20,23).
What are the key properties of N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 396.24 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133430055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).