4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one

C13H17N3O4 — CID 50983435

IUPAC4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C(C)OC)n[nH]c2=O)c(OC)c1
InChIInChI=1S/C13H17N3O4/c1-8(18-2)12-14-15-13(17)16(12)10-6-5-9(19-3)7-11(10)20-4/h5-8H,1-4H3,(H,15,17)
InChIKeyYARLZBMECCIIIT-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.29
Rot. Bonds5

About 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one

4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50983435) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one
PubChem CID50983435
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C(C)OC)n[nH]c2=O)c(OC)c1
InChIInChI=1S/C13H17N3O4/c1-8(18-2)12-14-15-13(17)16(12)10-6-5-9(19-3)7-11(10)20-4/h5-8H,1-4H3,(H,15,17)
InChIKeyYARLZBMECCIIIT-UHFFFAOYSA-N
XLogP1.29
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 50968338
4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one
CID 50951125
3-(2,4-dimethoxyphenyl)-1H-imidazol-2-one
CID 103125116
3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3461295
3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5053752
8-methoxy-6-phenyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1,5-dione
CID 57261541
3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 42806006
1-(2,4-dimethoxyphenyl)piperidine-2,3-dione
CID 117013794
2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
CID 3708441
1,6-bis(2,4-dimethoxyphenyl)-2,7-dihydro-[1,3]oxazino[4,5-g][3,1]benzoxazine-4,9-dione
CID 21058600

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one (CID 50983435) is 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one is COc1ccc(-n2c(C(C)OC)n[nH]c2=O)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YARLZBMECCIIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(18-2)12-14-15-13(17)16(12)10-6-5-9(19-3)7-11(10)20-4/h5-8H,1-4H3,(H,15,17).
What are the key properties of 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one?
4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 279.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50983435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).