3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C18H16F3N3OS — CID 177105941

IUPAC3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNCc2cccs2)nn1
InChIInChI=1S/C18H16F3N3OS/c1-11-7-12(18(19,20)21)8-16(25)17(11)15-5-4-13(23-24-15)9-22-10-14-3-2-6-26-14/h2-8,22,25H,9-10H2,1H3
InChIKeyFVJJEVQADXVFSQ-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.53
Rot. Bonds5

About 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 177105941) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID177105941
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNCc2cccs2)nn1
InChIInChI=1S/C18H16F3N3OS/c1-11-7-12(18(19,20)21)8-16(25)17(11)15-5-4-13(23-24-15)9-22-10-14-3-2-6-26-14/h2-8,22,25H,9-10H2,1H3
InChIKeyFVJJEVQADXVFSQ-UHFFFAOYSA-N
XLogP4.53
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 177105941) is 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNCc2cccs2)nn1.
What is the InChIKey of 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is FVJJEVQADXVFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-11-7-12(18(19,20)21)8-16(25)17(11)15-5-4-13(23-24-15)9-22-10-14-3-2-6-26-14/h2-8,22,25H,9-10H2,1H3.
What are the key properties of 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 379.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177105941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).