[2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C17H15N3O3S — CID 55640625

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cn(Cc3ccccc3)nn2)s1
InChIInChI=1S/C17H15N3O3S/c1-12-7-8-16(24-12)15(21)11-23-17(22)14-10-20(19-18-14)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3
InChIKeyVGNDLNVYULTIAT-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.74
Rot. Bonds6

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55640625) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55640625
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cn(Cc3ccccc3)nn2)s1
InChIInChI=1S/C17H15N3O3S/c1-12-7-8-16(24-12)15(21)11-23-17(22)14-10-20(19-18-14)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3
InChIKeyVGNDLNVYULTIAT-UHFFFAOYSA-N
XLogP2.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55640625) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cn(Cc3ccccc3)nn2)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is VGNDLNVYULTIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-12-7-8-16(24-12)15(21)11-23-17(22)14-10-20(19-18-14)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).