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

C15H21N3 — CID 113301221

IUPAC4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
SMILESCc1ccc(C)c(Cc2nncn2C(C)(C)C)c1
InChIInChI=1S/C15H21N3/c1-11-6-7-12(2)13(8-11)9-14-17-16-10-18(14)15(3,4)5/h6-8,10H,9H2,1-5H3
InChIKeyNACJOUMAOWNFKH-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.24
Rot. Bonds2

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

4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole (PubChem CID 113301221) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
PubChem CID113301221
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
SMILESCc1ccc(C)c(Cc2nncn2C(C)(C)C)c1
InChIInChI=1S/C15H21N3/c1-11-6-7-12(2)13(8-11)9-14-17-16-10-18(14)15(3,4)5/h6-8,10H,9H2,1-5H3
InChIKeyNACJOUMAOWNFKH-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396537
4-tert-butyl-3-(2,4-dimethylphenyl)-1,2,4-triazole
CID 113301166
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
[5-[(2,5-dimethylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396870
1,3-bis[(2,5-dimethylphenyl)methyl]-2,5-dimethylbenzene
CID 20734489
3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397481
3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine
CID 28916028
4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 113301219
5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole
CID 166388189
4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115394430
5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601805
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114979203

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole (CID 113301221) is 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole is Cc1ccc(C)c(Cc2nncn2C(C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole?
The InChIKey is NACJOUMAOWNFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11-6-7-12(2)13(8-11)9-14-17-16-10-18(14)15(3,4)5/h6-8,10H,9H2,1-5H3.
What are the key properties of 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole?
4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole has a molecular weight of 243.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 113301221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).