N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H14ClF2N5O — CID 133435705

IUPACN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)c1nnc2ccc(NC3CCCOc4cc(Cl)ccc43)nn12
InChIInChI=1S/C16H14ClF2N5O/c17-9-3-4-10-11(2-1-7-25-12(10)8-9)20-13-5-6-14-21-22-16(15(18)19)24(14)23-13/h3-6,8,11,15H,1-2,7H2,(H,20,23)
InChIKeyNSRFGXCSFWMOCT-UHFFFAOYSA-N
MW365.77 g/mol
LogP4.04
Rot. Bonds3

About N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133435705) has the molecular formula C16H14ClF2N5O and a molecular weight of 365.77 g/mol. Its IUPAC name is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133435705
Molecular FormulaC16H14ClF2N5O
Molecular Weight365.77 g/mol
Exact Mass365.09
IUPAC NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)c1nnc2ccc(NC3CCCOc4cc(Cl)ccc43)nn12
InChIInChI=1S/C16H14ClF2N5O/c17-9-3-4-10-11(2-1-7-25-12(10)8-9)20-13-5-6-14-21-22-16(15(18)19)24(14)23-13/h3-6,8,11,15H,1-2,7H2,(H,20,23)
InChIKeyNSRFGXCSFWMOCT-UHFFFAOYSA-N
XLogP4.04
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133435705) is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)c1nnc2ccc(NC3CCCOc4cc(Cl)ccc43)nn12.
What is the InChIKey of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is NSRFGXCSFWMOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N5O/c17-9-3-4-10-11(2-1-7-25-12(10)8-9)20-13-5-6-14-21-22-16(15(18)19)24(14)23-13/h3-6,8,11,15H,1-2,7H2,(H,20,23).
What are the key properties of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 365.77 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133435705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).