2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid

C8H7N3O2S — CID 62733596

IUPAC2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESO=C(O)Cc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C8H7N3O2S/c12-7(13)4-6-9-8(11-10-6)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11)
InChIKeyKQIUQXMIHFTCFH-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.16
Rot. Bonds3

About 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid

2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid (PubChem CID 62733596) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
PubChem CID62733596
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESO=C(O)Cc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C8H7N3O2S/c12-7(13)4-6-9-8(11-10-6)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11)
InChIKeyKQIUQXMIHFTCFH-UHFFFAOYSA-N
XLogP1.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid
CID 62733214
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
5-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62732819
N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62734149
2-(3-thiophen-2-yl-1H-pyrazol-5-yl)acetic acid
CID 14911019
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]furan-3-carboxamide
CID 56784354
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]propan-2-amine
CID 62732833
5-(2-ethoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62735263
3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole
CID 55222065
5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55090566
5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62733022
N'-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]oxamide
CID 166195854

Frequently Asked Questions

What is the IUPAC name of 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The IUPAC name of 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid (CID 62733596) is 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid is O=C(O)Cc1nc(-c2cccs2)n[nH]1.
What is the InChIKey of 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The InChIKey is KQIUQXMIHFTCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-7(13)4-6-9-8(11-10-6)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11).
What are the key properties of 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid has a molecular weight of 209.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid is sourced from PubChem (CID 62733596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).