1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid

C13H10ClN3O2S — CID 62053864

IUPAC1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C13H10ClN3O2S/c1-7-12(13(18)19)15-16-17(7)6-10-11(14)8-4-2-3-5-9(8)20-10/h2-5H,6H2,1H3,(H,18,19)
InChIKeyXXKCRYXGOWEBDS-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.20
Rot. Bonds3

About 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62053864) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62053864
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C13H10ClN3O2S/c1-7-12(13(18)19)15-16-17(7)6-10-11(14)8-4-2-3-5-9(8)20-10/h2-5H,6H2,1H3,(H,18,19)
InChIKeyXXKCRYXGOWEBDS-UHFFFAOYSA-N
XLogP3.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid (CID 62053864) is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1sc2ccccc2c1Cl.
What is the InChIKey of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is XXKCRYXGOWEBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-7-12(13(18)19)15-16-17(7)6-10-11(14)8-4-2-3-5-9(8)20-10/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 307.76 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62053864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).