[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol

C12H19N3O3S — CID 117150842

IUPAC[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
SMILESO=S1(=O)CCC(Cc2nnc3n2CCC(CO)C3)C1
InChIInChI=1S/C12H19N3O3S/c16-7-9-1-3-15-11(5-9)13-14-12(15)6-10-2-4-19(17,18)8-10/h9-10,16H,1-8H2
InChIKeyNBVLISQLZFWDET-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.19
Rot. Bonds3

About [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol

[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol (PubChem CID 117150842) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol.

Molecular Properties

Compound Name[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
PubChem CID117150842
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
SMILESO=S1(=O)CCC(Cc2nnc3n2CCC(CO)C3)C1
InChIInChI=1S/C12H19N3O3S/c16-7-9-1-3-15-11(5-9)13-14-12(15)6-10-2-4-19(17,18)8-10/h9-10,16H,1-8H2
InChIKeyNBVLISQLZFWDET-UHFFFAOYSA-N
XLogP-0.19
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol with MolForge

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Related Compounds

[3-[(1-methylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150946
[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150844
[3-[(1-methylpiperidin-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150932
[3-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150924
[3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
CID 117149594
3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 129175059
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]methanol
CID 117149495
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
[3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150834
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 97085909
N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81251804
[1-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 64867746

Frequently Asked Questions

What is the IUPAC name of [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol?
The IUPAC name of [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol (CID 117150842) is [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol.
What is the SMILES notation for [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol?
The canonical SMILES for [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol is O=S1(=O)CCC(Cc2nnc3n2CCC(CO)C3)C1.
What is the InChIKey of [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol?
The InChIKey is NBVLISQLZFWDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c16-7-9-1-3-15-11(5-9)13-14-12(15)6-10-2-4-19(17,18)8-10/h9-10,16H,1-8H2.
What are the key properties of [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol?
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol has a molecular weight of 285.37 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol is sourced from PubChem (CID 117150842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).