2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid

C13H13N3O2S — CID 107461566

IUPAC2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(CC2Cc3ccccc3S2)nn1
InChIInChI=1S/C13H13N3O2S/c17-13(18)6-10-7-16(15-14-10)8-11-5-9-3-1-2-4-12(9)19-11/h1-4,7,11H,5-6,8H2,(H,17,18)
InChIKeyFJBNDDOPIUYSIA-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.62
Rot. Bonds4

About 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid

2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid (PubChem CID 107461566) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid
PubChem CID107461566
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(CC2Cc3ccccc3S2)nn1
InChIInChI=1S/C13H13N3O2S/c17-13(18)6-10-7-16(15-14-10)8-11-5-9-3-1-2-4-12(9)19-11/h1-4,7,11H,5-6,8H2,(H,17,18)
InChIKeyFJBNDDOPIUYSIA-UHFFFAOYSA-N
XLogP1.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid (CID 107461566) is 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(CC2Cc3ccccc3S2)nn1.
What is the InChIKey of 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid?
The InChIKey is FJBNDDOPIUYSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-13(18)6-10-7-16(15-14-10)8-11-5-9-3-1-2-4-12(9)19-11/h1-4,7,11H,5-6,8H2,(H,17,18).
What are the key properties of 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid?
2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).