1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid

C12H13N3O2S — CID 115541979

IUPAC1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2CC1CCCS1
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-4-1-5-10-11(9)13-14-15(10)7-8-3-2-6-18-8/h1,4-5,8H,2-3,6-7H2,(H,16,17)
InChIKeyLIVDUZHVLQDISV-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.03
Rot. Bonds3

About 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid

1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid (PubChem CID 115541979) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
PubChem CID115541979
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2CC1CCCS1
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-4-1-5-10-11(9)13-14-15(10)7-8-3-2-6-18-8/h1,4-5,8H,2-3,6-7H2,(H,16,17)
InChIKeyLIVDUZHVLQDISV-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543930
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115933628
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
CID 115541950
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-[(2-hydroxycyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 115543820
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid (CID 115541979) is 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2CC1CCCS1.
What is the InChIKey of 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid?
The InChIKey is LIVDUZHVLQDISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)9-4-1-5-10-11(9)13-14-15(10)7-8-3-2-6-18-8/h1,4-5,8H,2-3,6-7H2,(H,16,17).
What are the key properties of 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid?
1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).