5-(3-tert-butylphenyl)-1H-1,2,4-triazole

C12H15N3 — CID 58412583

IUPAC5-(3-tert-butylphenyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C12H15N3/c1-12(2,3)10-6-4-5-9(7-10)11-13-8-14-15-11/h4-8H,1-3H3,(H,13,14,15)
InChIKeyUQGRMXFSZBRZML-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.77
Rot. Bonds1

About 5-(3-tert-butylphenyl)-1H-1,2,4-triazole

5-(3-tert-butylphenyl)-1H-1,2,4-triazole (PubChem CID 58412583) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 5-(3-tert-butylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-tert-butylphenyl)-1H-1,2,4-triazole
PubChem CID58412583
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name5-(3-tert-butylphenyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C12H15N3/c1-12(2,3)10-6-4-5-9(7-10)11-13-8-14-15-11/h4-8H,1-3H3,(H,13,14,15)
InChIKeyUQGRMXFSZBRZML-UHFFFAOYSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
1H-1,2,4-Triazole, 5-phenyl-
CID 18786
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
Mls003115328
CID 318161
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine
CID 2282389
1H-1,2,4-Triazole, 3-(4-chlorophenyl)-
CID 90025
5-(2-chlorophenyl)-1H-1,2,4-triazole
CID 7131177
5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 747058
3-benzyl-4H-1,2,4-triazole
CID 594447
5-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 684580

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-tert-butylphenyl)-1H-1,2,4-triazole (CID 58412583) is 5-(3-tert-butylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-tert-butylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-tert-butylphenyl)-1H-1,2,4-triazole is CC(C)(C)c1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 5-(3-tert-butylphenyl)-1H-1,2,4-triazole?
The InChIKey is UQGRMXFSZBRZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-12(2,3)10-6-4-5-9(7-10)11-13-8-14-15-11/h4-8H,1-3H3,(H,13,14,15).
What are the key properties of 5-(3-tert-butylphenyl)-1H-1,2,4-triazole?
5-(3-tert-butylphenyl)-1H-1,2,4-triazole has a molecular weight of 201.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 58412583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).