3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole

C15H21N3O — CID 115395643

IUPAC3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(CCc2nncn2CC(C)C)cc1
InChIInChI=1S/C15H21N3O/c1-12(2)10-18-11-16-17-15(18)9-6-13-4-7-14(19-3)8-5-13/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyCAWUJOXRWJKHMW-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.73
Rot. Bonds6

About 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole

3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115395643) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115395643
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(CCc2nncn2CC(C)C)cc1
InChIInChI=1S/C15H21N3O/c1-12(2)10-18-11-16-17-15(18)9-6-13-4-7-14(19-3)8-5-13/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyCAWUJOXRWJKHMW-UHFFFAOYSA-N
XLogP2.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate
CID 176706419
3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 102885855
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111492000
2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid
CID 66041777
3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662791
3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 113301450
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine
CID 71866593
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 78763771
3-[(4-methoxyphenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393487
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772700

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 115395643) is 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole is COc1ccc(CCc2nncn2CC(C)C)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is CAWUJOXRWJKHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12(2)10-18-11-16-17-15(18)9-6-13-4-7-14(19-3)8-5-13/h4-5,7-8,11-12H,6,9-10H2,1-3H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 259.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115395643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).