N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine

C11H13BrN4O2S — CID 65347892

IUPACN-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nnc3ccc(Br)cn23)C1
InChIInChI=1S/C11H13BrN4O2S/c12-8-1-2-10-14-15-11(16(10)6-8)5-13-9-3-4-19(17,18)7-9/h1-2,6,9,13H,3-5,7H2
InChIKeyWSKAYMYKKMCNFJ-UHFFFAOYSA-N
MW345.22 g/mol
LogP0.77
Rot. Bonds3

About N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 65347892) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID65347892
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC NameN-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nnc3ccc(Br)cn23)C1
InChIInChI=1S/C11H13BrN4O2S/c12-8-1-2-10-14-15-11(16(10)6-8)5-13-9-3-4-19(17,18)7-9/h1-2,6,9,13H,3-5,7H2
InChIKeyWSKAYMYKKMCNFJ-UHFFFAOYSA-N
XLogP0.77
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine (CID 65347892) is N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2nnc3ccc(Br)cn23)C1.
What is the InChIKey of N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is WSKAYMYKKMCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c12-8-1-2-10-14-15-11(16(10)6-8)5-13-9-3-4-19(17,18)7-9/h1-2,6,9,13H,3-5,7H2.
What are the key properties of N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 345.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 65347892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).