ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate

C17H17N3O2S — CID 139487383

IUPACethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc3cc(C4CC4)ccc3s2)nn1
InChIInChI=1S/C17H17N3O2S/c1-2-22-17(21)15-10-20(19-18-15)9-14-8-13-7-12(11-3-4-11)5-6-16(13)23-14/h5-8,10-11H,2-4,9H2,1H3
InChIKeyRRKBSSNCPJWAMA-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.60
Rot. Bonds5

About ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate

ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate (PubChem CID 139487383) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate
PubChem CID139487383
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Nameethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc3cc(C4CC4)ccc3s2)nn1
InChIInChI=1S/C17H17N3O2S/c1-2-22-17(21)15-10-20(19-18-15)9-14-8-13-7-12(11-3-4-11)5-6-16(13)23-14/h5-8,10-11H,2-4,9H2,1H3
InChIKeyRRKBSSNCPJWAMA-UHFFFAOYSA-N
XLogP3.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate (CID 139487383) is ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2cc3cc(C4CC4)ccc3s2)nn1.
What is the InChIKey of ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is RRKBSSNCPJWAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-22-17(21)15-10-20(19-18-15)9-14-8-13-7-12(11-3-4-11)5-6-16(13)23-14/h5-8,10-11H,2-4,9H2,1H3.
What are the key properties of ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate?
ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 139487383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).