6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine

C16H11ClF2N6O — CID 177125103

IUPAC6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine
SMILES[C-]#[N+]c1cc(Cl)nnc1OCc1c(C)nnn1-c1ccc(C(F)F)cc1
InChIInChI=1S/C16H11ClF2N6O/c1-9-13(8-26-16-12(20-2)7-14(17)22-23-16)25(24-21-9)11-5-3-10(4-6-11)15(18)19/h3-7,15H,8H2,1H3
InChIKeyFKVBXPANWSEISI-UHFFFAOYSA-N
MW376.75 g/mol
LogP4.09
Rot. Bonds5

About 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine

6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine (PubChem CID 177125103) has the molecular formula C16H11ClF2N6O and a molecular weight of 376.75 g/mol. Its IUPAC name is 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine.

Molecular Properties

Compound Name6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine
PubChem CID177125103
Molecular FormulaC16H11ClF2N6O
Molecular Weight376.75 g/mol
Exact Mass376.07
IUPAC Name6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine
SMILES[C-]#[N+]c1cc(Cl)nnc1OCc1c(C)nnn1-c1ccc(C(F)F)cc1
InChIInChI=1S/C16H11ClF2N6O/c1-9-13(8-26-16-12(20-2)7-14(17)22-23-16)25(24-21-9)11-5-3-10(4-6-11)15(18)19/h3-7,15H,8H2,1H3
InChIKeyFKVBXPANWSEISI-UHFFFAOYSA-N
XLogP4.09
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl ethyl ether
CID 1234296
2-(3-chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl ethyl ether
CID 848994
US20250136581, Example 90
CID 167439016
3-Chloro-6-[3-(4-fluoro-phenyl)-5-methyl-3H-[1,2,3]triazol-4-ylmethoxy]-pyridazine
CID 57335698
2-Chloro-4-[3,5-dimethyl-4-[(3,5,6-trifluoro-2-pyridinyl)oxymethyl]pyrazol-1-yl]benzonitrile
CID 57926507
3-chloro-6-[5-(4-fluoro-phenyl)-3-methyl-3H-[1,2,3]triazol-4-ylmethoxy]-pyridazine
CID 86664763
3-Chloro-6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazine
CID 146301974
3-[[3-[4-(Difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-iodopyridazine
CID 156383484
3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-(2H-pyrrol-3-yl)pyridazine
CID 159674099
3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine
CID 162723318
[5-[(6-Chloropyridazin-3-yl)oxymethyl]-1-(4-fluorophenyl)triazol-4-yl]-trimethylsilane
CID 167438793
3-Chloro-6-[[5-chloro-3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazine
CID 167438798

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine?
The IUPAC name of 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine (CID 177125103) is 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine.
What is the SMILES notation for 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine?
The canonical SMILES for 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine is [C-]#[N+]c1cc(Cl)nnc1OCc1c(C)nnn1-c1ccc(C(F)F)cc1.
What is the InChIKey of 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine?
The InChIKey is FKVBXPANWSEISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N6O/c1-9-13(8-26-16-12(20-2)7-14(17)22-23-16)25(24-21-9)11-5-3-10(4-6-11)15(18)19/h3-7,15H,8H2,1H3.
What are the key properties of 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine?
6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine has a molecular weight of 376.75 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-4-isocyanopyridazine is sourced from PubChem (CID 177125103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).