5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole

C13H15N3O3 — CID 97435626

IUPAC5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccccc1-n1ncnc1[C@@H]1COCCO1
InChIInChI=1S/C13H15N3O3/c1-17-11-5-3-2-4-10(11)16-13(14-9-15-16)12-8-18-6-7-19-12/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
InChIKeyDWWSMJKCZZQWFL-LBPRGKRZSA-N
MW261.28 g/mol
LogP1.36
Rot. Bonds3

About 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole

5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole (PubChem CID 97435626) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole
PubChem CID97435626
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccccc1-n1ncnc1[C@@H]1COCCO1
InChIInChI=1S/C13H15N3O3/c1-17-11-5-3-2-4-10(11)16-13(14-9-15-16)12-8-18-6-7-19-12/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
InChIKeyDWWSMJKCZZQWFL-LBPRGKRZSA-N
XLogP1.36
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole (CID 97435626) is 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole is COc1ccccc1-n1ncnc1[C@@H]1COCCO1.
What is the InChIKey of 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole?
The InChIKey is DWWSMJKCZZQWFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-17-11-5-3-2-4-10(11)16-13(14-9-15-16)12-8-18-6-7-19-12/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1.
What are the key properties of 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole?
5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole has a molecular weight of 261.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1,4-dioxan-2-yl]-1-(2-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 97435626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).