2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid

C11H9F3N4O3S — CID 146142602

IUPAC2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCc2cscc2C(F)(F)F)nn1
InChIInChI=1S/C11H9F3N4O3S/c12-11(13,14)7-5-22-4-6(7)1-15-10(21)8-2-18(17-16-8)3-9(19)20/h2,4-5H,1,3H2,(H,15,21)(H,19,20)
InChIKeyVEAHWNWUHCYBJC-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.37
Rot. Bonds5

About 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 146142602) has the molecular formula C11H9F3N4O3S and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID146142602
Molecular FormulaC11H9F3N4O3S
Molecular Weight334.28 g/mol
Exact Mass334.03
IUPAC Name2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCc2cscc2C(F)(F)F)nn1
InChIInChI=1S/C11H9F3N4O3S/c12-11(13,14)7-5-22-4-6(7)1-15-10(21)8-2-18(17-16-8)3-9(19)20/h2,4-5H,1,3H2,(H,15,21)(H,19,20)
InChIKeyVEAHWNWUHCYBJC-UHFFFAOYSA-N
XLogP1.37
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(diethylamino)-2-oxoethyl]-N-(3-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 42404427
2-[4-[1-[5-(Trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid
CID 154872082
1-(2-aminoethyl)-N-(thiophen-3-ylmethyl)triazole-4-carboxamide
CID 65944742
1-[2-(Thiophene-3-carbonylamino)ethyl]triazole-4-carboxylic acid
CID 65949870
2-[4-[Cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288751
2-[4-(2-Thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288756
2-[4-(Thiophen-3-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288772
2-[4-(1-Thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288978
2-[4-[(5-Bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid
CID 66289596
2-[4-[Methyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289790
1-[2-Oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid
CID 66291009
1-methyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 71806683

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid (CID 146142602) is 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCc2cscc2C(F)(F)F)nn1.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is VEAHWNWUHCYBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3S/c12-11(13,14)7-5-22-4-6(7)1-15-10(21)8-2-18(17-16-8)3-9(19)20/h2,4-5H,1,3H2,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 334.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 146142602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).