3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one

C22H27N3O6 — CID 59829857

IUPAC3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCOCOc1cc(OCOC)c(C(C)C)cc1-c1n[nH]c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H27N3O6/c1-14(2)17-10-18(20(31-13-28-4)11-19(17)30-12-27-3)21-23-24-22(26)25(21)15-6-8-16(29-5)9-7-15/h6-11,14H,12-13H2,1-5H3,(H,24,26)
InChIKeyRDKSDTDUGXODLW-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.33
Rot. Bonds10

About 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one

3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 59829857) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID59829857
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCOCOc1cc(OCOC)c(C(C)C)cc1-c1n[nH]c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H27N3O6/c1-14(2)17-10-18(20(31-13-28-4)11-19(17)30-12-27-3)21-23-24-22(26)25(21)15-6-8-16(29-5)9-7-15/h6-11,14H,12-13H2,1-5H3,(H,24,26)
InChIKeyRDKSDTDUGXODLW-UHFFFAOYSA-N
XLogP3.33
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one (CID 59829857) is 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one is COCOc1cc(OCOC)c(C(C)C)cc1-c1n[nH]c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RDKSDTDUGXODLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-14(2)17-10-18(20(31-13-28-4)11-19(17)30-12-27-3)21-23-24-22(26)25(21)15-6-8-16(29-5)9-7-15/h6-11,14H,12-13H2,1-5H3,(H,24,26).
What are the key properties of 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 429.47 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 59829857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).