ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate

C15H20N4O2 — CID 102642365

IUPACethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(C)C)c1-c1cccnc1
InChIInChI=1S/C15H20N4O2/c1-4-21-15(20)13-14(12-6-5-8-16-10-12)19(18-17-13)9-7-11(2)3/h5-6,8,10-11H,4,7,9H2,1-3H3
InChIKeyPSSNLSGTJCHHCD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.56
Rot. Bonds6

About ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate

ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate (PubChem CID 102642365) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
PubChem CID102642365
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(C)C)c1-c1cccnc1
InChIInChI=1S/C15H20N4O2/c1-4-21-15(20)13-14(12-6-5-8-16-10-12)19(18-17-13)9-7-11(2)3/h5-6,8,10-11H,4,7,9H2,1-3H3
InChIKeyPSSNLSGTJCHHCD-UHFFFAOYSA-N
XLogP2.56
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645488
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 5-propyl-1-(2-pyridin-3-ylethyl)triazole-4-carboxylate
CID 103106221
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl 2-methyl-6-pyridin-3-ylpyridine-3-carboxylate
CID 112561966
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
CID 103104600
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate (CID 102642365) is ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CCC(C)C)c1-c1cccnc1.
What is the InChIKey of ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate?
The InChIKey is PSSNLSGTJCHHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-21-15(20)13-14(12-6-5-8-16-10-12)19(18-17-13)9-7-11(2)3/h5-6,8,10-11H,4,7,9H2,1-3H3.
What are the key properties of ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate?
ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate is sourced from PubChem (CID 102642365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).