(1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol

C15H21N3O2 — CID 164630500

IUPAC(1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol
SMILESCCCCc1nc([C@@H](O)COc2ccccc2C)n[nH]1
InChIInChI=1S/C15H21N3O2/c1-3-4-9-14-16-15(18-17-14)12(19)10-20-13-8-6-5-7-11(13)2/h5-8,12,19H,3-4,9-10H2,1-2H3,(H,16,17,18)/t12-/m0/s1
InChIKeyKSLGYIMOIFJXLV-LBPRGKRZSA-N
MW275.35 g/mol
LogP2.57
Rot. Bonds7

About (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol

(1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol (PubChem CID 164630500) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol.

Molecular Properties

Compound Name(1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol
PubChem CID164630500
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol
SMILESCCCCc1nc([C@@H](O)COc2ccccc2C)n[nH]1
InChIInChI=1S/C15H21N3O2/c1-3-4-9-14-16-15(18-17-14)12(19)10-20-13-8-6-5-7-11(13)2/h5-8,12,19H,3-4,9-10H2,1-2H3,(H,16,17,18)/t12-/m0/s1
InChIKeyKSLGYIMOIFJXLV-LBPRGKRZSA-N
XLogP2.57
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol?
The IUPAC name of (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol (CID 164630500) is (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol.
What is the SMILES notation for (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol?
The canonical SMILES for (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol is CCCCc1nc([C@@H](O)COc2ccccc2C)n[nH]1.
What is the InChIKey of (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol?
The InChIKey is KSLGYIMOIFJXLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-4-9-14-16-15(18-17-14)12(19)10-20-13-8-6-5-7-11(13)2/h5-8,12,19H,3-4,9-10H2,1-2H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol?
(1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol has a molecular weight of 275.35 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2-methylphenoxy)ethanol is sourced from PubChem (CID 164630500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).