2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol

C18H33N5O — CID 72907619

IUPAC2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol
SMILESCN1CCC(Cc2nc(CN3CCCCCC3)n(CCO)n2)CC1
InChIInChI=1S/C18H33N5O/c1-21-10-6-16(7-11-21)14-17-19-18(23(20-17)12-13-24)15-22-8-4-2-3-5-9-22/h16,24H,2-15H2,1H3
InChIKeyVJRNIEFUEZFOFE-UHFFFAOYSA-N
MW335.50 g/mol
LogP1.53
Rot. Bonds6

About 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol

2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 72907619) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID72907619
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol
SMILESCN1CCC(Cc2nc(CN3CCCCCC3)n(CCO)n2)CC1
InChIInChI=1S/C18H33N5O/c1-21-10-6-16(7-11-21)14-17-19-18(23(20-17)12-13-24)15-22-8-4-2-3-5-9-22/h16,24H,2-15H2,1H3
InChIKeyVJRNIEFUEZFOFE-UHFFFAOYSA-N
XLogP1.53
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol (CID 72907619) is 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol is CN1CCC(Cc2nc(CN3CCCCCC3)n(CCO)n2)CC1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is VJRNIEFUEZFOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-21-10-6-16(7-11-21)14-17-19-18(23(20-17)12-13-24)15-22-8-4-2-3-5-9-22/h16,24H,2-15H2,1H3.
What are the key properties of 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol?
2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 335.50 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72907619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).