4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole

C19H29N3 — CID 112719294

IUPAC4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole
SMILESCCC(Cc1cn(CC)nn1)c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C19H29N3/c1-7-15(11-17-13-22(8-2)21-20-17)16-10-9-14(3)18(12-16)19(4,5)6/h9-10,12-13,15H,7-8,11H2,1-6H3
InChIKeyOVSXYWNWRGGRGJ-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.64
Rot. Bonds5

About 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole

4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole (PubChem CID 112719294) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole.

Molecular Properties

Compound Name4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole
PubChem CID112719294
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole
SMILESCCC(Cc1cn(CC)nn1)c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C19H29N3/c1-7-15(11-17-13-22(8-2)21-20-17)16-10-9-14(3)18(12-16)19(4,5)6/h9-10,12-13,15H,7-8,11H2,1-6H3
InChIKeyOVSXYWNWRGGRGJ-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(1-ethyltriazol-4-yl)butan-2-yl]phenol
CID 112718351
1-ethyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)butyl]triazole
CID 112718565
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole
CID 112717193
4-[1-(1-ethyltriazol-4-yl)butan-2-yl]-2-(hydroxymethyl)phenol
CID 112717061
4-[2-(4-tert-butylphenyl)propyl]-1-ethyltriazole
CID 112718136
1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole
CID 112717690
1-ethyl-4-[2-(3-ethylsulfonylphenyl)butyl]triazole
CID 112717704
4-[2-(2,5-diethylphenyl)butyl]-1-ethyltriazole
CID 112717076
1-ethyl-4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]triazole
CID 112717955
4-[1-(1-ethyltriazol-4-yl)propan-2-yl]aniline
CID 112718097
4-[2-(4-ethoxy-2-ethylphenyl)butyl]-1-ethyltriazole
CID 112719520
2-tert-butyl-4-hex-5-en-3-yl-1-methylbenzene
CID 83939238

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole?
The IUPAC name of 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole (CID 112719294) is 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole.
What is the SMILES notation for 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole?
The canonical SMILES for 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole is CCC(Cc1cn(CC)nn1)c1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole?
The InChIKey is OVSXYWNWRGGRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3/c1-7-15(11-17-13-22(8-2)21-20-17)16-10-9-14(3)18(12-16)19(4,5)6/h9-10,12-13,15H,7-8,11H2,1-6H3.
What are the key properties of 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole?
4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole has a molecular weight of 299.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole is sourced from PubChem (CID 112719294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).