3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C17H26N6O2S — CID 72840300

IUPAC3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCN1CCC(Cc2nc(Cn3ccnc3)n(C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C17H26N6O2S/c1-21-6-2-14(3-7-21)10-16-19-17(11-22-8-5-18-13-22)23(20-16)15-4-9-26(24,25)12-15/h5,8,13-15H,2-4,6-7,9-12H2,1H3
InChIKeyZAERTVDKZPFBQT-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.77
Rot. Bonds5

About 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 72840300) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID72840300
Molecular FormulaC17H26N6O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC Name3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCN1CCC(Cc2nc(Cn3ccnc3)n(C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C17H26N6O2S/c1-21-6-2-14(3-7-21)10-16-19-17(11-22-8-5-18-13-22)23(20-16)15-4-9-26(24,25)12-15/h5,8,13-15H,2-4,6-7,9-12H2,1H3
InChIKeyZAERTVDKZPFBQT-UHFFFAOYSA-N
XLogP0.77
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 72840300) is 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is CN1CCC(Cc2nc(Cn3ccnc3)n(C3CCS(=O)(=O)C3)n2)CC1.
What is the InChIKey of 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is ZAERTVDKZPFBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-21-6-2-14(3-7-21)10-16-19-17(11-22-8-5-18-13-22)23(20-16)15-4-9-26(24,25)12-15/h5,8,13-15H,2-4,6-7,9-12H2,1H3.
What are the key properties of 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 378.50 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72840300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).