1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole

C21H25N3O2 — CID 90129415

IUPAC1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
SMILESCOc1ccc(Cc2nc(-c3ccccc3)nn2C(C)(C)C)cc1OC
InChIInChI=1S/C21H25N3O2/c1-21(2,3)24-19(22-20(23-24)16-9-7-6-8-10-16)14-15-11-12-17(25-4)18(13-15)26-5/h6-13H,14H2,1-5H3
InChIKeyVPQCIPKCMCMANZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.31
Rot. Bonds5

About 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole

1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole (PubChem CID 90129415) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
PubChem CID90129415
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
SMILESCOc1ccc(Cc2nc(-c3ccccc3)nn2C(C)(C)C)cc1OC
InChIInChI=1S/C21H25N3O2/c1-21(2,3)24-19(22-20(23-24)16-9-7-6-8-10-16)14-15-11-12-17(25-4)18(13-15)26-5/h6-13H,14H2,1-5H3
InChIKeyVPQCIPKCMCMANZ-UHFFFAOYSA-N
XLogP4.31
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole
CID 11589588
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
CID 56962741
6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole
CID 72900585
(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155496067
N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002403
9-[(3,4-dimethoxyphenyl)methyl]acridine;hydrochloride
CID 117068960
4-benzyl-1-methoxy-2-phenylbenzene
CID 19420150
3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16737954
6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
CID 112879734

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole (CID 90129415) is 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole is COc1ccc(Cc2nc(-c3ccccc3)nn2C(C)(C)C)cc1OC.
What is the InChIKey of 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole?
The InChIKey is VPQCIPKCMCMANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21(2,3)24-19(22-20(23-24)16-9-7-6-8-10-16)14-15-11-12-17(25-4)18(13-15)26-5/h6-13H,14H2,1-5H3.
What are the key properties of 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole?
1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole has a molecular weight of 351.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 90129415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).