2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one

C13H13F3N8O — CID 167918331

IUPAC2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one
SMILESCCn1nc(-c2nc(-c3ncn[nH]3)nn2C(C)C(F)(F)F)ccc1=O
InChIInChI=1S/C13H13F3N8O/c1-3-23-9(25)5-4-8(21-23)12-19-11(10-17-6-18-20-10)22-24(12)7(2)13(14,15)16/h4-7H,3H2,1-2H3,(H,17,18,20)
InChIKeyBZTLSLDCRYLAJE-UHFFFAOYSA-N
MW354.30 g/mol
LogP1.43
Rot. Bonds4

About 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one

2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one (PubChem CID 167918331) has the molecular formula C13H13F3N8O and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one
PubChem CID167918331
Molecular FormulaC13H13F3N8O
Molecular Weight354.30 g/mol
Exact Mass354.12
IUPAC Name2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one
SMILESCCn1nc(-c2nc(-c3ncn[nH]3)nn2C(C)C(F)(F)F)ccc1=O
InChIInChI=1S/C13H13F3N8O/c1-3-23-9(25)5-4-8(21-23)12-19-11(10-17-6-18-20-10)22-24(12)7(2)13(14,15)16/h4-7H,3H2,1-2H3,(H,17,18,20)
InChIKeyBZTLSLDCRYLAJE-UHFFFAOYSA-N
XLogP1.43
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one?
The IUPAC name of 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one (CID 167918331) is 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one.
What is the SMILES notation for 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one?
The canonical SMILES for 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one is CCn1nc(-c2nc(-c3ncn[nH]3)nn2C(C)C(F)(F)F)ccc1=O.
What is the InChIKey of 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one?
The InChIKey is BZTLSLDCRYLAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N8O/c1-3-23-9(25)5-4-8(21-23)12-19-11(10-17-6-18-20-10)22-24(12)7(2)13(14,15)16/h4-7H,3H2,1-2H3,(H,17,18,20).
What are the key properties of 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one?
2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one has a molecular weight of 354.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[5-(1H-1,2,4-triazol-5-yl)-2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridazin-3-one is sourced from PubChem (CID 167918331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).