2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol

C13H15N3O3 — CID 136816819

IUPAC2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCOc1cc(-c2n[nH]c([C@@H]3CCCO3)n2)ccc1O
InChIInChI=1S/C13H15N3O3/c1-18-11-7-8(4-5-9(11)17)12-14-13(16-15-12)10-3-2-6-19-10/h4-5,7,10,17H,2-3,6H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyXQQYWMZRBREULE-JTQLQIEISA-N
MW261.28 g/mol
LogP2.04
Rot. Bonds3

About 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol

2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 136816819) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID136816819
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCOc1cc(-c2n[nH]c([C@@H]3CCCO3)n2)ccc1O
InChIInChI=1S/C13H15N3O3/c1-18-11-7-8(4-5-9(11)17)12-14-13(16-15-12)10-3-2-6-19-10/h4-5,7,10,17H,2-3,6H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyXQQYWMZRBREULE-JTQLQIEISA-N
XLogP2.04
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol (CID 136816819) is 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol is COc1cc(-c2n[nH]c([C@@H]3CCCO3)n2)ccc1O.
What is the InChIKey of 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is XQQYWMZRBREULE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3/c1-18-11-7-8(4-5-9(11)17)12-14-13(16-15-12)10-3-2-6-19-10/h4-5,7,10,17H,2-3,6H2,1H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol?
2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 261.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 136816819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).