2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate

C14H19N3O2S — CID 103112964

IUPAC2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CCc1cccs1
InChIInChI=1S/C14H19N3O2S/c1-10(2)9-19-14(18)13-11(3)17(16-15-13)7-6-12-5-4-8-20-12/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyGZUIKMPQTZSUKU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.70
Rot. Bonds6

About 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate

2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate (PubChem CID 103112964) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
PubChem CID103112964
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CCc1cccs1
InChIInChI=1S/C14H19N3O2S/c1-10(2)9-19-14(18)13-11(3)17(16-15-13)7-6-12-5-4-8-20-12/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyGZUIKMPQTZSUKU-UHFFFAOYSA-N
XLogP2.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
CID 63775016
2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
CID 103113196
2-methylpropyl 5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylate
CID 103112836
2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
CID 103112823
tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate
CID 103112659
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645488
ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate
CID 166101775
2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate
CID 50765377
N-(2-methylpropoxy)-4-thiophen-2-ylbutanamide
CID 115409895

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate (CID 103112964) is 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1CCc1cccs1.
What is the InChIKey of 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate?
The InChIKey is GZUIKMPQTZSUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)9-19-14(18)13-11(3)17(16-15-13)7-6-12-5-4-8-20-12/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate?
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate is sourced from PubChem (CID 103112964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).