N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

C12H14N8OS — CID 86843571

IUPACN-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1[nH]nc2ncc(NC(=O)CCSc3nnnn3C)cc12
InChIInChI=1S/C12H14N8OS/c1-7-9-5-8(6-13-11(9)16-15-7)14-10(21)3-4-22-12-17-18-19-20(12)2/h5-6H,3-4H2,1-2H3,(H,14,21)(H,13,15,16)
InChIKeyOCQNCQBVKLULGS-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.91
Rot. Bonds5

About N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 86843571) has the molecular formula C12H14N8OS and a molecular weight of 318.37 g/mol. Its IUPAC name is N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID86843571
Molecular FormulaC12H14N8OS
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC NameN-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1[nH]nc2ncc(NC(=O)CCSc3nnnn3C)cc12
InChIInChI=1S/C12H14N8OS/c1-7-9-5-8(6-13-11(9)16-15-7)14-10(21)3-4-22-12-17-18-19-20(12)2/h5-6H,3-4H2,1-2H3,(H,14,21)(H,13,15,16)
InChIKeyOCQNCQBVKLULGS-UHFFFAOYSA-N
XLogP0.91
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 86843571) is N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is Cc1[nH]nc2ncc(NC(=O)CCSc3nnnn3C)cc12.
What is the InChIKey of N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is OCQNCQBVKLULGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8OS/c1-7-9-5-8(6-13-11(9)16-15-7)14-10(21)3-4-22-12-17-18-19-20(12)2/h5-6H,3-4H2,1-2H3,(H,14,21)(H,13,15,16).
What are the key properties of N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 318.37 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 86843571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).