4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole

C20H31N3O — CID 112719240

IUPAC4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole
SMILESCOc1c(C(C)(C)C)cc(CCc2cn(C)nn2)cc1C(C)(C)C
InChIInChI=1S/C20H31N3O/c1-19(2,3)16-11-14(9-10-15-13-23(7)22-21-15)12-17(18(16)24-8)20(4,5)6/h11-13H,9-10H2,1-8H3
InChIKeyBEZQKMDCRFSQSV-UHFFFAOYSA-N
MW329.49 g/mol
LogP4.20
Rot. Bonds4

About 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole

4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole (PubChem CID 112719240) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole
PubChem CID112719240
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole
SMILESCOc1c(C(C)(C)C)cc(CCc2cn(C)nn2)cc1C(C)(C)C
InChIInChI=1S/C20H31N3O/c1-19(2,3)16-11-14(9-10-15-13-23(7)22-21-15)12-17(18(16)24-8)20(4,5)6/h11-13H,9-10H2,1-8H3
InChIKeyBEZQKMDCRFSQSV-UHFFFAOYSA-N
XLogP4.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]-1-methyltriazole
CID 112719344
4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-2-amine
CID 107054471
4-[2-(4-fluoro-3-methylphenyl)ethyl]-1-methyltriazole
CID 112718489
ethane;1-methyl-4-propyltriazole
CID 168923376
3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
CID 21199268
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
1-amino-4-(3,5-ditert-butyl-4-methoxyphenyl)butan-2-ol
CID 83938613
3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757012
4-[2-(3-tert-butyl-4-propoxyphenyl)ethyl]-1-ethyltriazole
CID 112718830
2-(1-methyltriazol-4-yl)-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 107064524
4-[2-(2,5-diethylphenyl)ethyl]-1-methyltriazole
CID 112717080
4-(3-bromopropyl)-1-methyltriazole
CID 107053634

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole?
The IUPAC name of 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole (CID 112719240) is 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole is COc1c(C(C)(C)C)cc(CCc2cn(C)nn2)cc1C(C)(C)C.
What is the InChIKey of 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole?
The InChIKey is BEZQKMDCRFSQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-19(2,3)16-11-14(9-10-15-13-23(7)22-21-15)12-17(18(16)24-8)20(4,5)6/h11-13H,9-10H2,1-8H3.
What are the key properties of 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole?
4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole has a molecular weight of 329.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole is sourced from PubChem (CID 112719240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).