4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one

C13H17N3O3 — CID 50966261

IUPAC4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(COC(C)C)n[nH]c2=O)cc1
InChIInChI=1S/C13H17N3O3/c1-9(2)19-8-12-14-15-13(17)16(12)10-4-6-11(18-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,17)
InChIKeyAGTBAEHBBSMYDQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.49
Rot. Bonds5

About 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one

4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50966261) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID50966261
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(COC(C)C)n[nH]c2=O)cc1
InChIInChI=1S/C13H17N3O3/c1-9(2)19-8-12-14-15-13(17)16(12)10-4-6-11(18-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,17)
InChIKeyAGTBAEHBBSMYDQ-UHFFFAOYSA-N
XLogP1.49
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one (CID 50966261) is 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one is COc1ccc(-n2c(COC(C)C)n[nH]c2=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is AGTBAEHBBSMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(2)19-8-12-14-15-13(17)16(12)10-4-6-11(18-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,17).
What are the key properties of 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 263.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50966261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).