triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate

C16H19N7O2S — CID 86628025

IUPACtriazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate
SMILESCCc1nn(C2CCSCC2)c(N)c1C(=O)On1nnc2cccnc21
InChIInChI=1S/C16H19N7O2S/c1-2-11-13(14(17)22(20-11)10-5-8-26-9-6-10)16(24)25-23-15-12(19-21-23)4-3-7-18-15/h3-4,7,10H,2,5-6,8-9,17H2,1H3
InChIKeyNOQZSMLJYZVADZ-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.50
Rot. Bonds4

About triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate

triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate (PubChem CID 86628025) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nametriazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate
PubChem CID86628025
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Nametriazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate
SMILESCCc1nn(C2CCSCC2)c(N)c1C(=O)On1nnc2cccnc21
InChIInChI=1S/C16H19N7O2S/c1-2-11-13(14(17)22(20-11)10-5-8-26-9-6-10)16(24)25-23-15-12(19-21-23)4-3-7-18-15/h3-4,7,10H,2,5-6,8-9,17H2,1H3
InChIKeyNOQZSMLJYZVADZ-UHFFFAOYSA-N
XLogP1.50
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate?
The IUPAC name of triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate (CID 86628025) is triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate is CCc1nn(C2CCSCC2)c(N)c1C(=O)On1nnc2cccnc21.
What is the InChIKey of triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate?
The InChIKey is NOQZSMLJYZVADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-2-11-13(14(17)22(20-11)10-5-8-26-9-6-10)16(24)25-23-15-12(19-21-23)4-3-7-18-15/h3-4,7,10H,2,5-6,8-9,17H2,1H3.
What are the key properties of triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate?
triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-(thian-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 86628025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).