1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C12H14N4O4S — CID 102645056

IUPAC1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C12H14N4O4S/c1-2-21(19,20)8-7-16-11(9-3-5-13-6-4-9)10(12(17)18)14-15-16/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyBPINVFMDTJGDAZ-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.47
Rot. Bonds6

About 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 102645056) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID102645056
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C12H14N4O4S/c1-2-21(19,20)8-7-16-11(9-3-5-13-6-4-9)10(12(17)18)14-15-16/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyBPINVFMDTJGDAZ-UHFFFAOYSA-N
XLogP0.47
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645084
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
CID 102643019
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645086
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 102645056) is 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid is CCS(=O)(=O)CCn1nnc(C(=O)O)c1-c1ccncc1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is BPINVFMDTJGDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-2-21(19,20)8-7-16-11(9-3-5-13-6-4-9)10(12(17)18)14-15-16/h3-6H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).