3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole

C17H17N3O — CID 141167246

IUPAC3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccc(Cn2cnnc2Cc2ccccc2)cc1
InChIInChI=1S/C17H17N3O/c1-21-16-9-7-15(8-10-16)12-20-13-18-19-17(20)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyCTDZRJPYKMRSPG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.93
Rot. Bonds5

About 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole

3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole (PubChem CID 141167246) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
PubChem CID141167246
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccc(Cn2cnnc2Cc2ccccc2)cc1
InChIInChI=1S/C17H17N3O/c1-21-16-9-7-15(8-10-16)12-20-13-18-19-17(20)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyCTDZRJPYKMRSPG-UHFFFAOYSA-N
XLogP2.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxyphenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393487
4-benzyl-3-(2-phenylethyl)-1,2,4-triazole
CID 141167274
S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate
CID 176706419
1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881570
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
1-benzyl-4-methoxybenzene;hexafluoroantimony(1-);hydron
CID 158050824
methyl (1E)-N-[3-benzyl-5-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanimidate
CID 11809821
1-benzyl-4-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 68654467
4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine
CID 163384213
5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
CID 165389898
4-benzyl-3-chloro-1,2,4-triazole
CID 63384679

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole (CID 141167246) is 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole is COc1ccc(Cn2cnnc2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole?
The InChIKey is CTDZRJPYKMRSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-21-16-9-7-15(8-10-16)12-20-13-18-19-17(20)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3.
What are the key properties of 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole?
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole has a molecular weight of 279.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 141167246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).