3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide

C19H26N4O2S — CID 72899096

IUPAC3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCC(c3ncnn3CCc3ccccc3)CC2)C1
InChIInChI=1S/C19H26N4O2S/c24-26(25)13-9-18(14-26)22-10-7-17(8-11-22)19-20-15-21-23(19)12-6-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2
InChIKeyKBIWOBJQPCRXTK-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.89
Rot. Bonds5

About 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide

3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide (PubChem CID 72899096) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide
PubChem CID72899096
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCC(c3ncnn3CCc3ccccc3)CC2)C1
InChIInChI=1S/C19H26N4O2S/c24-26(25)13-9-18(14-26)22-10-7-17(8-11-22)19-20-15-21-23(19)12-6-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2
InChIKeyKBIWOBJQPCRXTK-UHFFFAOYSA-N
XLogP1.89
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide (CID 72899096) is 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCC(c3ncnn3CCc3ccccc3)CC2)C1.
What is the InChIKey of 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide?
The InChIKey is KBIWOBJQPCRXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c24-26(25)13-9-18(14-26)22-10-7-17(8-11-22)19-20-15-21-23(19)12-6-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2.
What are the key properties of 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide?
3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide has a molecular weight of 374.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72899096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).