2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C16H17F3N6O6S — CID 166325953

IUPAC2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(CNC(=O)C1CC1)NCc1cn(Cc2nc(C(=O)O)cs2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N6O4S.C2HF3O2/c21-11(4-16-13(22)8-1-2-8)15-3-9-5-20(19-18-9)6-12-17-10(7-25-12)14(23)24;3-2(4,5)1(6)7/h5,7-8H,1-4,6H2,(H,15,21)(H,16,22)(H,23,24);(H,6,7)
InChIKeyQHSMEJNQXKXWQA-UHFFFAOYSA-N
MW478.41 g/mol
LogP0.26
Rot. Bonds8

About 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166325953) has the molecular formula C16H17F3N6O6S and a molecular weight of 478.41 g/mol. Its IUPAC name is 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166325953
Molecular FormulaC16H17F3N6O6S
Molecular Weight478.41 g/mol
Exact Mass478.09
IUPAC Name2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(CNC(=O)C1CC1)NCc1cn(Cc2nc(C(=O)O)cs2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N6O4S.C2HF3O2/c21-11(4-16-13(22)8-1-2-8)15-3-9-5-20(19-18-9)6-12-17-10(7-25-12)14(23)24;3-2(4,5)1(6)7/h5,7-8H,1-4,6H2,(H,15,21)(H,16,22)(H,23,24);(H,6,7)
InChIKeyQHSMEJNQXKXWQA-UHFFFAOYSA-N
XLogP0.26
TPSA176.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166325953) is 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(CNC(=O)C1CC1)NCc1cn(Cc2nc(C(=O)O)cs2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QHSMEJNQXKXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S.C2HF3O2/c21-11(4-16-13(22)8-1-2-8)15-3-9-5-20(19-18-9)6-12-17-10(7-25-12)14(23)24;3-2(4,5)1(6)7/h5,7-8H,1-4,6H2,(H,15,21)(H,16,22)(H,23,24);(H,6,7).
What are the key properties of 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 478.41 g/mol, XLogP of 0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166325953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).