4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole

C15H21N3O2 — CID 115394576

IUPAC4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccc(Cc2nncn2C(C)(C)C)cc1OC
InChIInChI=1S/C15H21N3O2/c1-15(2,3)18-10-16-17-14(18)9-11-6-7-12(19-4)13(8-11)20-5/h6-8,10H,9H2,1-5H3
InChIKeyOABLGPUYXWXMRP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.64
Rot. Bonds4

About 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole

4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole (PubChem CID 115394576) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
PubChem CID115394576
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccc(Cc2nncn2C(C)(C)C)cc1OC
InChIInChI=1S/C15H21N3O2/c1-15(2,3)18-10-16-17-14(18)9-11-6-7-12(19-4)13(8-11)20-5/h6-8,10H,9H2,1-5H3
InChIKeyOABLGPUYXWXMRP-UHFFFAOYSA-N
XLogP2.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
CID 90129415
5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
CID 113301221
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
CID 71625612
CID 71625612
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine
CID 71548429
5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
CID 56962741
[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 131901923
(4-tert-butyl-3-methoxyphenyl)methanamine
CID 82669944
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585358
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985748

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole (CID 115394576) is 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole is COc1ccc(Cc2nncn2C(C)(C)C)cc1OC.
What is the InChIKey of 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole?
The InChIKey is OABLGPUYXWXMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2,3)18-10-16-17-14(18)9-11-6-7-12(19-4)13(8-11)20-5/h6-8,10H,9H2,1-5H3.
What are the key properties of 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole?
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole has a molecular weight of 275.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 115394576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).