2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate

C14H21N5O2 — CID 103112824

IUPAC2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate
SMILESCc1nccn1CCn1nnc(C(=O)OCC(C)C)c1C
InChIInChI=1S/C14H21N5O2/c1-10(2)9-21-14(20)13-11(3)19(17-16-13)8-7-18-6-5-15-12(18)4/h5-6,10H,7-9H2,1-4H3
InChIKeyLCIPEGARCQTUFD-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.60
Rot. Bonds6

About 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate

2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate (PubChem CID 103112824) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate
PubChem CID103112824
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate
SMILESCc1nccn1CCn1nnc(C(=O)OCC(C)C)c1C
InChIInChI=1S/C14H21N5O2/c1-10(2)9-21-14(20)13-11(3)19(17-16-13)8-7-18-6-5-15-12(18)4/h5-6,10H,7-9H2,1-4H3
InChIKeyLCIPEGARCQTUFD-UHFFFAOYSA-N
XLogP1.60
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
2-methylpropyl 5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylate
CID 103112836
2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
CID 103113196
2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
CID 103112823
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
CID 103112964
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate
CID 103112886
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103113293
2-methylpropyl 5-methyl-1-(1,3-thiazol-5-ylmethyl)triazole-4-carboxylate
CID 103113207
2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103112821

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate (CID 103112824) is 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate is Cc1nccn1CCn1nnc(C(=O)OCC(C)C)c1C.
What is the InChIKey of 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate?
The InChIKey is LCIPEGARCQTUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-10(2)9-21-14(20)13-11(3)19(17-16-13)8-7-18-6-5-15-12(18)4/h5-6,10H,7-9H2,1-4H3.
What are the key properties of 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate?
2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate has a molecular weight of 291.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103112824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).