3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole

C13H17N3O2 — CID 113301041

IUPAC3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-c2nncn2C(C)C)cc1OC
InChIInChI=1S/C13H17N3O2/c1-9(2)16-8-14-15-13(16)10-5-6-11(17-3)12(7-10)18-4/h5-9H,1-4H3
InChIKeyWIDRYHUBSITXHV-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.54
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole

3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 113301041) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID113301041
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-c2nncn2C(C)C)cc1OC
InChIInChI=1S/C13H17N3O2/c1-9(2)16-8-14-15-13(16)10-5-6-11(17-3)12(7-10)18-4/h5-9H,1-4H3
InChIKeyWIDRYHUBSITXHV-UHFFFAOYSA-N
XLogP2.54
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62695272
3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 102885848
1,2-dimethoxy-4-[1-(4-methylphenyl)ethyl]benzene
CID 57200665
3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole
CID 58947341
2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol
CID 62695268
3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115394043
3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole
CID 107944046
6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine
CID 25140697
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
8-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-9-propan-2-ylpurine
CID 25138818
5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62697186
3-(4-propan-2-yl-1,2,4-triazol-3-yl)naphthalen-2-amine
CID 62695844

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole (CID 113301041) is 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole is COc1ccc(-c2nncn2C(C)C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is WIDRYHUBSITXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)16-8-14-15-13(16)10-5-6-11(17-3)12(7-10)18-4/h5-9H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 247.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 113301041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).