2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate

C16H21N3O2 — CID 103112869

IUPAC2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
SMILESCc1ccccc1Cn1nnc(C(=O)OCC(C)C)c1C
InChIInChI=1S/C16H21N3O2/c1-11(2)10-21-16(20)15-13(4)19(18-17-15)9-14-8-6-5-7-12(14)3/h5-8,11H,9-10H2,1-4H3
InChIKeyLJMARCHALPCUPJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.76
Rot. Bonds5

About 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate

2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate (PubChem CID 103112869) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
PubChem CID103112869
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
SMILESCc1ccccc1Cn1nnc(C(=O)OCC(C)C)c1C
InChIInChI=1S/C16H21N3O2/c1-11(2)10-21-16(20)15-13(4)19(18-17-15)9-14-8-6-5-7-12(14)3/h5-8,11H,9-10H2,1-4H3
InChIKeyLJMARCHALPCUPJ-UHFFFAOYSA-N
XLogP2.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103112821
2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate
CID 103112886
2-methylpropyl 5-methyl-1-(1,3-thiazol-5-ylmethyl)triazole-4-carboxylate
CID 103113207
2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103111894
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
CID 103112964
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
CID 103113196
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
2-methylpropyl 5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylate
CID 103112836
methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate
CID 59583407

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate (CID 103112869) is 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate is Cc1ccccc1Cn1nnc(C(=O)OCC(C)C)c1C.
What is the InChIKey of 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is LJMARCHALPCUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)10-21-16(20)15-13(4)19(18-17-15)9-14-8-6-5-7-12(14)3/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate?
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103112869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).