2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C8H7N5O3S — CID 66380836

IUPAC2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)c2ncn[nH]2)n1
InChIInChI=1S/C8H7N5O3S/c14-7(6-10-3-11-13-6)9-1-5-12-4(2-17-5)8(15)16/h2-3H,1H2,(H,9,14)(H,15,16)(H,10,11,13)
InChIKeySNNQXUIIHVRFKD-UHFFFAOYSA-N
MW253.24 g/mol
LogP-0.11
Rot. Bonds4

About 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380836) has the molecular formula C8H7N5O3S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380836
Molecular FormulaC8H7N5O3S
Molecular Weight253.24 g/mol
Exact Mass253.03
IUPAC Name2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)c2ncn[nH]2)n1
InChIInChI=1S/C8H7N5O3S/c14-7(6-10-3-11-13-6)9-1-5-12-4(2-17-5)8(15)16/h2-3H,1H2,(H,9,14)(H,15,16)(H,10,11,13)
InChIKeySNNQXUIIHVRFKD-UHFFFAOYSA-N
XLogP-0.11
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527049
2-[[(2-methylpyrazole-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379887
2-[[(5-ethyl-1,3-oxazole-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245115
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[[(4-ethylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380157
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379783
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66380836) is 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)c2ncn[nH]2)n1.
What is the InChIKey of 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SNNQXUIIHVRFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3S/c14-7(6-10-3-11-13-6)9-1-5-12-4(2-17-5)8(15)16/h2-3H,1H2,(H,9,14)(H,15,16)(H,10,11,13).
What are the key properties of 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).