2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile

C15H16N8S — CID 145177403

IUPAC2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile
SMILESCSN1CC(CC#N)(n2cc(-c3cccc4nc(N)nn34)cn2)C1
InChIInChI=1S/C15H16N8S/c1-24-21-9-15(10-21,5-6-16)22-8-11(7-18-22)12-3-2-4-13-19-14(17)20-23(12)13/h2-4,7-8H,5,9-10H2,1H3,(H2,17,20)
InChIKeyWCZXFDKWPYDLPE-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.38
Rot. Bonds4

About 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile

2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile (PubChem CID 145177403) has the molecular formula C15H16N8S and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile
PubChem CID145177403
Molecular FormulaC15H16N8S
Molecular Weight340.42 g/mol
Exact Mass340.12
IUPAC Name2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile
SMILESCSN1CC(CC#N)(n2cc(-c3cccc4nc(N)nn34)cn2)C1
InChIInChI=1S/C15H16N8S/c1-24-21-9-15(10-21,5-6-16)22-8-11(7-18-22)12-3-2-4-13-19-14(17)20-23(12)13/h2-4,7-8H,5,9-10H2,1H3,(H2,17,20)
InChIKeyWCZXFDKWPYDLPE-UHFFFAOYSA-N
XLogP1.38
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile (CID 145177403) is 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile is CSN1CC(CC#N)(n2cc(-c3cccc4nc(N)nn34)cn2)C1.
What is the InChIKey of 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile?
The InChIKey is WCZXFDKWPYDLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8S/c1-24-21-9-15(10-21,5-6-16)22-8-11(7-18-22)12-3-2-4-13-19-14(17)20-23(12)13/h2-4,7-8H,5,9-10H2,1H3,(H2,17,20).
What are the key properties of 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile?
2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile has a molecular weight of 340.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 145177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).