(1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol

C15H21N3O — CID 50961665

IUPAC(1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
SMILESCc1cccc(-n2nc(CC(C)C)nc2[C@H](C)O)c1
InChIInChI=1S/C15H21N3O/c1-10(2)8-14-16-15(12(4)19)18(17-14)13-7-5-6-11(3)9-13/h5-7,9-10,12,19H,8H2,1-4H3/t12-/m0/s1
InChIKeyZWRMAQYMYNUHQK-LBPRGKRZSA-N
MW259.35 g/mol
LogP2.83
Rot. Bonds4

About (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol

(1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol (PubChem CID 50961665) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
PubChem CID50961665
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
SMILESCc1cccc(-n2nc(CC(C)C)nc2[C@H](C)O)c1
InChIInChI=1S/C15H21N3O/c1-10(2)8-14-16-15(12(4)19)18(17-14)13-7-5-6-11(3)9-13/h5-7,9-10,12,19H,8H2,1-4H3/t12-/m0/s1
InChIKeyZWRMAQYMYNUHQK-LBPRGKRZSA-N
XLogP2.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol (CID 50961665) is (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol is Cc1cccc(-n2nc(CC(C)C)nc2[C@H](C)O)c1.
What is the InChIKey of (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The InChIKey is ZWRMAQYMYNUHQK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(2)8-14-16-15(12(4)19)18(17-14)13-7-5-6-11(3)9-13/h5-7,9-10,12,19H,8H2,1-4H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
(1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol has a molecular weight of 259.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 50961665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).