(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate

C21H24N4O2 — CID 166360151

IUPAC(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
SMILESCc1cccc(-n2nnc(C(=O)OCc3cncc(C(C)(C)C)c3)c2C)c1
InChIInChI=1S/C21H24N4O2/c1-14-7-6-8-18(9-14)25-15(2)19(23-24-25)20(26)27-13-16-10-17(12-22-11-16)21(3,4)5/h6-12H,13H2,1-5H3
InChIKeyIKFDMOBGUYKUTQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.93
Rot. Bonds4

About (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate

(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate (PubChem CID 166360151) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
PubChem CID166360151
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
SMILESCc1cccc(-n2nnc(C(=O)OCc3cncc(C(C)(C)C)c3)c2C)c1
InChIInChI=1S/C21H24N4O2/c1-14-7-6-8-18(9-14)25-15(2)19(23-24-25)20(26)27-13-16-10-17(12-22-11-16)21(3,4)5/h6-12H,13H2,1-5H3
InChIKeyIKFDMOBGUYKUTQ-UHFFFAOYSA-N
XLogP3.93
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585435
[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585869
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763843
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
CID 166192448
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate?
The IUPAC name of (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate (CID 166360151) is (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate is Cc1cccc(-n2nnc(C(=O)OCc3cncc(C(C)(C)C)c3)c2C)c1.
What is the InChIKey of (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate?
The InChIKey is IKFDMOBGUYKUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-7-6-8-18(9-14)25-15(2)19(23-24-25)20(26)27-13-16-10-17(12-22-11-16)21(3,4)5/h6-12H,13H2,1-5H3.
What are the key properties of (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate?
(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 166360151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).