3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid

C8H7N3O2S — CID 63640369

IUPAC3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1cncn1
InChIInChI=1S/C8H7N3O2S/c12-8(13)7-6(1-2-14-7)3-11-5-9-4-10-11/h1-2,4-5H,3H2,(H,12,13)
InChIKeyBGJRQYNZYQPBON-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.09
Rot. Bonds3

About 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid

3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid (PubChem CID 63640369) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
PubChem CID63640369
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1cncn1
InChIInChI=1S/C8H7N3O2S/c12-8(13)7-6(1-2-14-7)3-11-5-9-4-10-11/h1-2,4-5H,3H2,(H,12,13)
InChIKeyBGJRQYNZYQPBON-UHFFFAOYSA-N
XLogP1.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,2,4-Triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43332600
4-(1H-1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 45032989
5-[(3-Nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63377909
5-(1,2,4-Triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63377967
3-[(3-Cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639203
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640035
3-[(3-Nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641241
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid
CID 64576102
3-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 65700507
3-[2-(1,2,4-Triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918093
3-[5-(1,2,4-Triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918673
5-Methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 80730795

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid (CID 63640369) is 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1Cn1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The InChIKey is BGJRQYNZYQPBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-8(13)7-6(1-2-14-7)3-11-5-9-4-10-11/h1-2,4-5H,3H2,(H,12,13).
What are the key properties of 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid has a molecular weight of 209.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63640369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).