3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid

C14H13N3O2S — CID 107460686

IUPAC3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2csc3ccccc23)nn1
InChIInChI=1S/C14H13N3O2S/c18-14(19)6-5-11-8-17(16-15-11)7-10-9-20-13-4-2-1-3-12(10)13/h1-4,8-9H,5-7H2,(H,18,19)
InChIKeyBSDOJNFSKBDHOC-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.56
Rot. Bonds5

About 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid

3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid (PubChem CID 107460686) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid
PubChem CID107460686
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2csc3ccccc23)nn1
InChIInChI=1S/C14H13N3O2S/c18-14(19)6-5-11-8-17(16-15-11)7-10-9-20-13-4-2-1-3-12(10)13/h1-4,8-9H,5-7H2,(H,18,19)
InChIKeyBSDOJNFSKBDHOC-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid (CID 107460686) is 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2csc3ccccc23)nn1.
What is the InChIKey of 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid?
The InChIKey is BSDOJNFSKBDHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c18-14(19)6-5-11-8-17(16-15-11)7-10-9-20-13-4-2-1-3-12(10)13/h1-4,8-9H,5-7H2,(H,18,19).
What are the key properties of 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid?
3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).