3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C13H19N7O2S — CID 72869743

IUPAC3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2nc(C3CCCC3)nc2Cn2cnnn2)C1
InChIInChI=1S/C13H19N7O2S/c21-23(22)6-5-11(8-23)20-12(7-19-9-14-17-18-19)15-13(16-20)10-3-1-2-4-10/h9-11H,1-8H2
InChIKeyPWUIJTHAWNULJG-UHFFFAOYSA-N
MW337.41 g/mol
LogP0.33
Rot. Bonds4

About 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 72869743) has the molecular formula C13H19N7O2S and a molecular weight of 337.41 g/mol. Its IUPAC name is 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID72869743
Molecular FormulaC13H19N7O2S
Molecular Weight337.41 g/mol
Exact Mass337.13
IUPAC Name3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2nc(C3CCCC3)nc2Cn2cnnn2)C1
InChIInChI=1S/C13H19N7O2S/c21-23(22)6-5-11(8-23)20-12(7-19-9-14-17-18-19)15-13(16-20)10-3-1-2-4-10/h9-11H,1-8H2
InChIKeyPWUIJTHAWNULJG-UHFFFAOYSA-N
XLogP0.33
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 72869743) is 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2nc(C3CCCC3)nc2Cn2cnnn2)C1.
What is the InChIKey of 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is PWUIJTHAWNULJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O2S/c21-23(22)6-5-11(8-23)20-12(7-19-9-14-17-18-19)15-13(16-20)10-3-1-2-4-10/h9-11H,1-8H2.
What are the key properties of 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 337.41 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentyl-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72869743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).