3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one

C14H19N3O3 — CID 3088278

IUPAC3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCCCOc1cc(-c2n[nH]c(=O)n2C)ccc1OC
InChIInChI=1S/C14H19N3O3/c1-4-5-8-20-12-9-10(6-7-11(12)19-3)13-15-16-14(18)17(13)2/h6-7,9H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyCYEWSOZUGCJHTR-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.96
Rot. Bonds6

About 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one

3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 3088278) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID3088278
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCCCOc1cc(-c2n[nH]c(=O)n2C)ccc1OC
InChIInChI=1S/C14H19N3O3/c1-4-5-8-20-12-9-10(6-7-11(12)19-3)13-15-16-14(18)17(13)2/h6-7,9H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyCYEWSOZUGCJHTR-UHFFFAOYSA-N
XLogP1.96
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 3088278) is 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one is CCCCOc1cc(-c2n[nH]c(=O)n2C)ccc1OC.
What is the InChIKey of 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is CYEWSOZUGCJHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-5-8-20-12-9-10(6-7-11(12)19-3)13-15-16-14(18)17(13)2/h6-7,9H,4-5,8H2,1-3H3,(H,16,18).
What are the key properties of 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 277.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3088278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).