1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole

C15H18N6 — CID 166717811

IUPAC1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
SMILESCC(C)(C)c1ccc(C(n2cncn2)n2cncn2)cc1
InChIInChI=1S/C15H18N6/c1-15(2,3)13-6-4-12(5-7-13)14(20-10-16-8-18-20)21-11-17-9-19-21/h4-11,14H,1-3H3
InChIKeyRCVOKUSMUQQLGB-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.26
Rot. Bonds3

About 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole

1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole (PubChem CID 166717811) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
PubChem CID166717811
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
SMILESCC(C)(C)c1ccc(C(n2cncn2)n2cncn2)cc1
InChIInChI=1S/C15H18N6/c1-15(2,3)13-6-4-12(5-7-13)14(20-10-16-8-18-20)21-11-17-9-19-21/h4-11,14H,1-3H3
InChIKeyRCVOKUSMUQQLGB-UHFFFAOYSA-N
XLogP2.26
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole (CID 166717811) is 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole is CC(C)(C)c1ccc(C(n2cncn2)n2cncn2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole?
The InChIKey is RCVOKUSMUQQLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-15(2,3)13-6-4-12(5-7-13)14(20-10-16-8-18-20)21-11-17-9-19-21/h4-11,14H,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole?
1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole has a molecular weight of 282.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 166717811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).