2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride

C5H6ClF3N4O2 — CID 46735946

IUPAC2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride
SMILESCl.Nc1nc(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C5H5F3N4O2.ClH/c6-5(7,8)3-10-4(9)12(11-3)1-2(13)14;/h1H2,(H,13,14)(H2,9,10,11);1H
InChIKeyHWUVMIWZNBADKL-UHFFFAOYSA-N
MW246.58 g/mol
LogP0.39
Rot. Bonds2

About 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride

2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride (PubChem CID 46735946) has the molecular formula C5H6ClF3N4O2 and a molecular weight of 246.58 g/mol. Its IUPAC name is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride
PubChem CID46735946
Molecular FormulaC5H6ClF3N4O2
Molecular Weight246.58 g/mol
Exact Mass246.01
IUPAC Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride
SMILESCl.Nc1nc(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C5H5F3N4O2.ClH/c6-5(7,8)3-10-4(9)12(11-3)1-2(13)14;/h1H2,(H,13,14)(H2,9,10,11);1H
InChIKeyHWUVMIWZNBADKL-UHFFFAOYSA-N
XLogP0.39
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.58
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 84034029
2-(5-Amino-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl)acetic acid
CID 3159632
2-[3-(Trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid
CID 54217421
1-(3,3,3-Trifluoropropyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 83820547
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylic acid
CID 83879209
2-(5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl)acetic acid
CID 86711670
2-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]acetic acid
CID 121485679
5-Bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
CID 142564082
2-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
CID 157031199
1-(3,3-Difluoropropyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 168175311
1-(2,3,3-Trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
CID 175397084
2-[5-Amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 7219804

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride (CID 46735946) is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride is Cl.Nc1nc(C(F)(F)F)nn1CC(=O)O.
What is the InChIKey of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride?
The InChIKey is HWUVMIWZNBADKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O2.ClH/c6-5(7,8)3-10-4(9)12(11-3)1-2(13)14;/h1H2,(H,13,14)(H2,9,10,11);1H.
What are the key properties of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride?
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride has a molecular weight of 246.58 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 46735946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).