3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol

C12H17N5OS — CID 133428668

IUPAC3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol
SMILESCCc1nnc2ccc(NCC3(O)CCSC3)nn12
InChIInChI=1S/C12H17N5OS/c1-2-10-14-15-11-4-3-9(16-17(10)11)13-7-12(18)5-6-19-8-12/h3-4,18H,2,5-8H2,1H3,(H,13,16)
InChIKeyKSMBJPZXHIXINV-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.97
Rot. Bonds4

About 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol

3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol (PubChem CID 133428668) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol
PubChem CID133428668
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol
SMILESCCc1nnc2ccc(NCC3(O)CCSC3)nn12
InChIInChI=1S/C12H17N5OS/c1-2-10-14-15-11-4-3-9(16-17(10)11)13-7-12(18)5-6-19-8-12/h3-4,18H,2,5-8H2,1H3,(H,13,16)
InChIKeyKSMBJPZXHIXINV-UHFFFAOYSA-N
XLogP0.97
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol
CID 133495766
6-[(1-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66282645
3-ethyl-N-[(2-methyl-6-pyrrolidin-1-yl-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 155948841
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119149730
1-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]cyclobutan-1-ol
CID 115620433
3-ethyl-N-[(1S)-1-phenylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 39335688
[6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol
CID 75519244
N-[(1-benzylcyclopropyl)methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133395316
1-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]cycloheptan-1-ol
CID 78993011
1-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]cyclohexan-1-ol
CID 78990679
N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 107268757
6-[(1-ethylcyclopropyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 113255968

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol (CID 133428668) is 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol is CCc1nnc2ccc(NCC3(O)CCSC3)nn12.
What is the InChIKey of 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol?
The InChIKey is KSMBJPZXHIXINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-2-10-14-15-11-4-3-9(16-17(10)11)13-7-12(18)5-6-19-8-12/h3-4,18H,2,5-8H2,1H3,(H,13,16).
What are the key properties of 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol?
3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol has a molecular weight of 279.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol is sourced from PubChem (CID 133428668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).