2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid

C13H10ClN3O2S — CID 107461467

IUPAC2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2sc3ccccc3c2Cl)nn1
InChIInChI=1S/C13H10ClN3O2S/c14-13-9-3-1-2-4-10(9)20-11(13)7-17-6-8(15-16-17)5-12(18)19/h1-4,6H,5,7H2,(H,18,19)
InChIKeyCKSFPUFYCHTHFY-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.82
Rot. Bonds4

About 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid

2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461467) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461467
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2sc3ccccc3c2Cl)nn1
InChIInChI=1S/C13H10ClN3O2S/c14-13-9-3-1-2-4-10(9)20-11(13)7-17-6-8(15-16-17)5-12(18)19/h1-4,6H,5,7H2,(H,18,19)
InChIKeyCKSFPUFYCHTHFY-UHFFFAOYSA-N
XLogP2.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid (CID 107461467) is 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2sc3ccccc3c2Cl)nn1.
What is the InChIKey of 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is CKSFPUFYCHTHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-13-9-3-1-2-4-10(9)20-11(13)7-17-6-8(15-16-17)5-12(18)19/h1-4,6H,5,7H2,(H,18,19).
What are the key properties of 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 307.76 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).