[6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol

C17H21N5OS — CID 75519244

IUPAC[6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol
SMILESCC1(C)CCc2sc(CNc3ccc4nnc(CO)n4n3)cc2C1
InChIInChI=1S/C17H21N5OS/c1-17(2)6-5-13-11(8-17)7-12(24-13)9-18-14-3-4-15-19-20-16(10-23)22(15)21-14/h3-4,7,23H,5-6,8-10H2,1-2H3,(H,18,21)
InChIKeyUOMRXMSQSCURNN-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.81
Rot. Bonds4

About [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol

[6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol (PubChem CID 75519244) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol.

Molecular Properties

Compound Name[6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol
PubChem CID75519244
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name[6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol
SMILESCC1(C)CCc2sc(CNc3ccc4nnc(CO)n4n3)cc2C1
InChIInChI=1S/C17H21N5OS/c1-17(2)6-5-13-11(8-17)7-12(24-13)9-18-14-3-4-15-19-20-16(10-23)22(15)21-14/h3-4,7,23H,5-6,8-10H2,1-2H3,(H,18,21)
InChIKeyUOMRXMSQSCURNN-UHFFFAOYSA-N
XLogP2.81
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol with MolForge

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Related Compounds

N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 53499873
3-[[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]thiolan-3-ol
CID 133428668
5-tert-butyl-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyridin-2-amine
CID 107874546
1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111968391
N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957668
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 20956927
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 20956890
methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
CID 166271005
3-ethyl-N-[(2-methyl-6-pyrrolidin-1-yl-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 155948841
3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133379823
3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957622
2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]acetate
CID 7446930

Frequently Asked Questions

What is the IUPAC name of [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol?
The IUPAC name of [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) is [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol.
What is the SMILES notation for [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol?
The canonical SMILES for [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol is CC1(C)CCc2sc(CNc3ccc4nnc(CO)n4n3)cc2C1.
What is the InChIKey of [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol?
The InChIKey is UOMRXMSQSCURNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-17(2)6-5-13-11(8-17)7-12(24-13)9-18-14-3-4-15-19-20-16(10-23)22(15)21-14/h3-4,7,23H,5-6,8-10H2,1-2H3,(H,18,21).
What are the key properties of [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol?
[6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol has a molecular weight of 343.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanol is sourced from PubChem (CID 75519244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).