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

C13H17N3O2 — CID 50956867

IUPAC3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCCCCc1n[nH]c(=O)n1-c1cccc(OC)c1
InChIInChI=1S/C13H17N3O2/c1-3-4-8-12-14-15-13(17)16(12)10-6-5-7-11(9-10)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)
InChIKeySSGYDAOMFJKGBR-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.91
Rot. Bonds5

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

3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 50956867) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID50956867
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCCCCc1n[nH]c(=O)n1-c1cccc(OC)c1
InChIInChI=1S/C13H17N3O2/c1-3-4-8-12-14-15-13(17)16(12)10-6-5-7-11(9-10)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)
InChIKeySSGYDAOMFJKGBR-UHFFFAOYSA-N
XLogP1.91
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229
3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372040
N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
CID 174727843
4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 50983107
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599602
1-(3-methoxyphenyl)-5-methyl-2-propylbenzimidazole
CID 143683886
8-methoxy-6-phenyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1,5-dione
CID 57261541
4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 54453976
2-butyl-1-(3-methoxyphenyl)pyrazolidin-3-one
CID 71150792

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one (CID 50956867) is 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one is CCCCc1n[nH]c(=O)n1-c1cccc(OC)c1.
What is the InChIKey of 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SSGYDAOMFJKGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-4-8-12-14-15-13(17)16(12)10-6-5-7-11(9-10)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one?
3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 247.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50956867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).