2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C10H11N5O3S — CID 66378898

IUPAC2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCn1cncn1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H11N5O3S/c16-8(1-2-15-6-11-5-13-15)12-3-9-14-7(4-19-9)10(17)18/h4-6H,1-3H2,(H,12,16)(H,17,18)
InChIKeyXIJOYFBKRSJTIJ-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.14
Rot. Bonds6

About 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66378898) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66378898
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCn1cncn1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H11N5O3S/c16-8(1-2-15-6-11-5-13-15)12-3-9-14-7(4-19-9)10(17)18/h4-6H,1-3H2,(H,12,16)(H,17,18)
InChIKeyXIJOYFBKRSJTIJ-UHFFFAOYSA-N
XLogP0.14
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381418
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 113291685
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 77079887
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66378898) is 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(CCn1cncn1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XIJOYFBKRSJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c16-8(1-2-15-6-11-5-13-15)12-3-9-14-7(4-19-9)10(17)18/h4-6H,1-3H2,(H,12,16)(H,17,18).
What are the key properties of 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66378898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).