2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid

C6H4N4O2S — CID 61280271

IUPAC2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ncn[nH]2)s1
InChIInChI=1S/C6H4N4O2S/c11-6(12)3-1-7-5(13-3)4-8-2-9-10-4/h1-2H,(H,11,12)(H,8,9,10)
InChIKeyPFJZXPMYXKCSPB-UHFFFAOYSA-N
MW196.19 g/mol
LogP0.63
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid

2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 61280271) has the molecular formula C6H4N4O2S and a molecular weight of 196.19 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID61280271
Molecular FormulaC6H4N4O2S
Molecular Weight196.19 g/mol
Exact Mass196.01
IUPAC Name2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ncn[nH]2)s1
InChIInChI=1S/C6H4N4O2S/c11-6(12)3-1-7-5(13-3)4-8-2-9-10-4/h1-2H,(H,11,12)(H,8,9,10)
InChIKeyPFJZXPMYXKCSPB-UHFFFAOYSA-N
XLogP0.63
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid (CID 61280271) is 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(-c2ncn[nH]2)s1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PFJZXPMYXKCSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2S/c11-6(12)3-1-7-5(13-3)4-8-2-9-10-4/h1-2H,(H,11,12)(H,8,9,10).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid?
2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 196.19 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 61280271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).