5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole

C13H17N3 — CID 121337010

IUPAC5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H17N3/c1-13(2,3)11-7-5-10(6-8-11)12-14-9-15-16(12)4/h5-9H,1-4H3
InChIKeyQVCLJIXKIGXJOI-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.78
Rot. Bonds1

About 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole

5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole (PubChem CID 121337010) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole
PubChem CID121337010
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H17N3/c1-13(2,3)11-7-5-10(6-8-11)12-14-9-15-16(12)4/h5-9H,1-4H3
InChIKeyQVCLJIXKIGXJOI-UHFFFAOYSA-N
XLogP2.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1H-1,2,4-Triazole, 5-phenyl-
CID 18786
N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
CID 154929734
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
3-Phenyl-4H-1,2,4-triazol-4-ol
CID 589306
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
CID 150285231
5-(4-Cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 152658541
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929621
1-Benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine
CID 154929628
4-Benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929673
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine
CID 154929675
5-(4-Cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929720
1-Methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929730

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole (CID 121337010) is 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole is Cn1ncnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole?
The InChIKey is QVCLJIXKIGXJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-13(2,3)11-7-5-10(6-8-11)12-14-9-15-16(12)4/h5-9H,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole?
5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 121337010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).