3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C17H17N5O3S — CID 72921023

IUPAC3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCOc1ncccc1-c1nc(-c2ccccn2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N5O3S/c1-25-17-13(5-4-9-19-17)16-20-15(14-6-2-3-8-18-14)21-22(16)12-7-10-26(23,24)11-12/h2-6,8-9,12H,7,10-11H2,1H3
InChIKeyLGFOSXRCHYSKSA-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.77
Rot. Bonds4

About 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 72921023) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID72921023
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCOc1ncccc1-c1nc(-c2ccccn2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N5O3S/c1-25-17-13(5-4-9-19-17)16-20-15(14-6-2-3-8-18-14)21-22(16)12-7-10-26(23,24)11-12/h2-6,8-9,12H,7,10-11H2,1H3
InChIKeyLGFOSXRCHYSKSA-UHFFFAOYSA-N
XLogP1.77
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 72921023) is 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is COc1ncccc1-c1nc(-c2ccccn2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is LGFOSXRCHYSKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-25-17-13(5-4-9-19-17)16-20-15(14-6-2-3-8-18-14)21-22(16)12-7-10-26(23,24)11-12/h2-6,8-9,12H,7,10-11H2,1H3.
What are the key properties of 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 371.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxy-3-pyridinyl)-3-pyridin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72921023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).