2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol

C19H28N4OS — CID 72913164

IUPAC2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol
SMILESCSCCc1nc(-c2ccc(CN3CCCCC3)cc2)n(CCO)n1
InChIInChI=1S/C19H28N4OS/c1-25-14-9-18-20-19(23(21-18)12-13-24)17-7-5-16(6-8-17)15-22-10-3-2-4-11-22/h5-8,24H,2-4,9-15H2,1H3
InChIKeyMKUQZYMHOFXHNX-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.83
Rot. Bonds8

About 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol

2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 72913164) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID72913164
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol
SMILESCSCCc1nc(-c2ccc(CN3CCCCC3)cc2)n(CCO)n1
InChIInChI=1S/C19H28N4OS/c1-25-14-9-18-20-19(23(21-18)12-13-24)17-7-5-16(6-8-17)15-22-10-3-2-4-11-22/h5-8,24H,2-4,9-15H2,1H3
InChIKeyMKUQZYMHOFXHNX-UHFFFAOYSA-N
XLogP2.83
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol (CID 72913164) is 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol is CSCCc1nc(-c2ccc(CN3CCCCC3)cc2)n(CCO)n1.
What is the InChIKey of 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is MKUQZYMHOFXHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-25-14-9-18-20-19(23(21-18)12-13-24)17-7-5-16(6-8-17)15-22-10-3-2-4-11-22/h5-8,24H,2-4,9-15H2,1H3.
What are the key properties of 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol?
2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 360.53 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72913164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).