1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid

C9H8F3N5O2S — CID 107498833

IUPAC1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2nc(C(F)(F)F)ns2)cn1
InChIInChI=1S/C9H8F3N5O2S/c10-9(11,12)7-15-8(20-16-7)13-1-2-17-3-5(6(18)19)14-4-17/h3-4H,1-2H2,(H,18,19)(H,13,15,16)
InChIKeySGUJZTWKDOIQBM-UHFFFAOYSA-N
MW307.26 g/mol
LogP1.56
Rot. Bonds5

About 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498833) has the molecular formula C9H8F3N5O2S and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498833
Molecular FormulaC9H8F3N5O2S
Molecular Weight307.26 g/mol
Exact Mass307.04
IUPAC Name1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2nc(C(F)(F)F)ns2)cn1
InChIInChI=1S/C9H8F3N5O2S/c10-9(11,12)7-15-8(20-16-7)13-1-2-17-3-5(6(18)19)14-4-17/h3-4H,1-2H2,(H,18,19)(H,13,15,16)
InChIKeySGUJZTWKDOIQBM-UHFFFAOYSA-N
XLogP1.56
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498313
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498453
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497614
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498296
1-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107499092
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl carbamate
CID 107305091
1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid
CID 107496731
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 167926268
1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid
CID 106716934
1-[2-(difluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497760

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid (CID 107498833) is 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNc2nc(C(F)(F)F)ns2)cn1.
What is the InChIKey of 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is SGUJZTWKDOIQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O2S/c10-9(11,12)7-15-8(20-16-7)13-1-2-17-3-5(6(18)19)14-4-17/h3-4H,1-2H2,(H,18,19)(H,13,15,16).
What are the key properties of 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 307.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).