2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol

C17H22N4O — CID 131903996

IUPAC2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol
SMILESCCCCc1nc(Cn2ccc3ccccc32)n(CCO)n1
InChIInChI=1S/C17H22N4O/c1-2-3-8-16-18-17(21(19-16)11-12-22)13-20-10-9-14-6-4-5-7-15(14)20/h4-7,9-10,22H,2-3,8,11-13H2,1H3
InChIKeyLVFZKHDBALMEAU-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.62
Rot. Bonds7

About 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol

2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 131903996) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID131903996
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol
SMILESCCCCc1nc(Cn2ccc3ccccc32)n(CCO)n1
InChIInChI=1S/C17H22N4O/c1-2-3-8-16-18-17(21(19-16)11-12-22)13-20-10-9-14-6-4-5-7-15(14)20/h4-7,9-10,22H,2-3,8,11-13H2,1H3
InChIKeyLVFZKHDBALMEAU-UHFFFAOYSA-N
XLogP2.62
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol (CID 131903996) is 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol is CCCCc1nc(Cn2ccc3ccccc32)n(CCO)n1.
What is the InChIKey of 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is LVFZKHDBALMEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-3-8-16-18-17(21(19-16)11-12-22)13-20-10-9-14-6-4-5-7-15(14)20/h4-7,9-10,22H,2-3,8,11-13H2,1H3.
What are the key properties of 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 298.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-(indol-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 131903996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).