ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate

C14H21N5O2 — CID 103115844

IUPACethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
SMILESCCCCCn1nnc(C(=O)OCC)c1-c1cncn1C
InChIInChI=1S/C14H21N5O2/c1-4-6-7-8-19-13(11-9-15-10-18(11)3)12(16-17-19)14(20)21-5-2/h9-10H,4-8H2,1-3H3
InChIKeyQMIWKHGWCNOZQO-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.05
Rot. Bonds7

About ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate

ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate (PubChem CID 103115844) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
PubChem CID103115844
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nameethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
SMILESCCCCCn1nnc(C(=O)OCC)c1-c1cncn1C
InChIInChI=1S/C14H21N5O2/c1-4-6-7-8-19-13(11-9-15-10-18(11)3)12(16-17-19)14(20)21-5-2/h9-10H,4-8H2,1-3H3
InChIKeyQMIWKHGWCNOZQO-UHFFFAOYSA-N
XLogP2.05
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 103115594
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate (CID 103115844) is ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate is CCCCCn1nnc(C(=O)OCC)c1-c1cncn1C.
What is the InChIKey of ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate?
The InChIKey is QMIWKHGWCNOZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-4-6-7-8-19-13(11-9-15-10-18(11)3)12(16-17-19)14(20)21-5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate?
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate has a molecular weight of 291.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate is sourced from PubChem (CID 103115844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).