N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine

C9H9F3N6 — CID 103943108

IUPACN-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESCC(Nc1ccc(C(F)(F)F)nn1)c1ncn[nH]1
InChIInChI=1S/C9H9F3N6/c1-5(8-13-4-14-18-8)15-7-3-2-6(16-17-7)9(10,11)12/h2-5H,1H3,(H,15,17)(H,13,14,18)
InChIKeyUMPNSJKEMCWYGQ-UHFFFAOYSA-N
MW258.21 g/mol
LogP1.79
Rot. Bonds3

About N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine (PubChem CID 103943108) has the molecular formula C9H9F3N6 and a molecular weight of 258.21 g/mol. Its IUPAC name is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine
PubChem CID103943108
Molecular FormulaC9H9F3N6
Molecular Weight258.21 g/mol
Exact Mass258.08
IUPAC NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESCC(Nc1ccc(C(F)(F)F)nn1)c1ncn[nH]1
InChIInChI=1S/C9H9F3N6/c1-5(8-13-4-14-18-8)15-7-3-2-6(16-17-7)9(10,11)12/h2-5H,1H3,(H,15,17)(H,13,14,18)
InChIKeyUMPNSJKEMCWYGQ-UHFFFAOYSA-N
XLogP1.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine?
The IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine (CID 103943108) is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine.
What is the SMILES notation for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine?
The canonical SMILES for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine is CC(Nc1ccc(C(F)(F)F)nn1)c1ncn[nH]1.
What is the InChIKey of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine?
The InChIKey is UMPNSJKEMCWYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6/c1-5(8-13-4-14-18-8)15-7-3-2-6(16-17-7)9(10,11)12/h2-5H,1H3,(H,15,17)(H,13,14,18).
What are the key properties of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine?
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine has a molecular weight of 258.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine is sourced from PubChem (CID 103943108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).