(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate

C18H22N6O2 — CID 166238056

IUPAC(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate
SMILESCCc1ccccc1-n1cc(C(=O)OCc2nc(C(C)(C)C)n[nH]2)nn1
InChIInChI=1S/C18H22N6O2/c1-5-12-8-6-7-9-14(12)24-10-13(20-23-24)16(25)26-11-15-19-17(22-21-15)18(2,3)4/h6-10H,5,11H2,1-4H3,(H,19,21,22)
InChIKeyAJEXKEQBDJDWBH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.60
Rot. Bonds5

About (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate

(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate (PubChem CID 166238056) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate
PubChem CID166238056
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate
SMILESCCc1ccccc1-n1cc(C(=O)OCc2nc(C(C)(C)C)n[nH]2)nn1
InChIInChI=1S/C18H22N6O2/c1-5-12-8-6-7-9-14(12)24-10-13(20-23-24)16(25)26-11-15-19-17(22-21-15)18(2,3)4/h6-10H,5,11H2,1-4H3,(H,19,21,22)
InChIKeyAJEXKEQBDJDWBH-UHFFFAOYSA-N
XLogP2.60
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate?
The IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate (CID 166238056) is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate.
What is the SMILES notation for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate?
The canonical SMILES for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate is CCc1ccccc1-n1cc(C(=O)OCc2nc(C(C)(C)C)n[nH]2)nn1.
What is the InChIKey of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate?
The InChIKey is AJEXKEQBDJDWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-5-12-8-6-7-9-14(12)24-10-13(20-23-24)16(25)26-11-15-19-17(22-21-15)18(2,3)4/h6-10H,5,11H2,1-4H3,(H,19,21,22).
What are the key properties of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate?
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 166238056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).