ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate

C15H20N4O2 — CID 103104793

IUPACethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
SMILESCCCCn1nnc(C(=O)OCC)c1-c1ccc(N)cc1
InChIInChI=1S/C15H20N4O2/c1-3-5-10-19-14(11-6-8-12(16)9-7-11)13(17-18-19)15(20)21-4-2/h6-9H,3-5,10,16H2,1-2H3
InChIKeyBXGFHBBRSVHPDO-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.50
Rot. Bonds6

About ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate

ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate (PubChem CID 103104793) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
PubChem CID103104793
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
SMILESCCCCn1nnc(C(=O)OCC)c1-c1ccc(N)cc1
InChIInChI=1S/C15H20N4O2/c1-3-5-10-19-14(11-6-8-12(16)9-7-11)13(17-18-19)15(20)21-4-2/h6-9H,3-5,10,16H2,1-2H3
InChIKeyBXGFHBBRSVHPDO-UHFFFAOYSA-N
XLogP2.50
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
CID 103105463
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate (CID 103104793) is ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate is CCCCn1nnc(C(=O)OCC)c1-c1ccc(N)cc1.
What is the InChIKey of ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate?
The InChIKey is BXGFHBBRSVHPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-5-10-19-14(11-6-8-12(16)9-7-11)13(17-18-19)15(20)21-4-2/h6-9H,3-5,10,16H2,1-2H3.
What are the key properties of ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate?
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate is sourced from PubChem (CID 103104793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).