ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate

C15H21N3O2S — CID 102645488

IUPACethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCC(C)C)c1-c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-4-20-15(19)13-14(12-8-6-10-21-12)18(17-16-13)9-5-7-11(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3
InChIKeyJVMAQBBDYAQBFZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.62
Rot. Bonds7

About ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate

ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate (PubChem CID 102645488) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
PubChem CID102645488
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCC(C)C)c1-c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-4-20-15(19)13-14(12-8-6-10-21-12)18(17-16-13)9-5-7-11(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3
InChIKeyJVMAQBBDYAQBFZ-UHFFFAOYSA-N
XLogP3.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645461
ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645463
ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
CID 102642365
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312
ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
CID 107137401
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
CID 103112964

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate (CID 102645488) is ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CCCC(C)C)c1-c1cccs1.
What is the InChIKey of ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate?
The InChIKey is JVMAQBBDYAQBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-20-15(19)13-14(12-8-6-10-21-12)18(17-16-13)9-5-7-11(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3.
What are the key properties of ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate?
ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102645488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).