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

C5H4F3N3O2 — CID 86672071

IUPAC2-[4-(trifluoromethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(F)(F)F)nn1
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)3-1-11(10-9-3)2-4(12)13/h1H,2H2,(H,12,13)
InChIKeyLHKKVYVRJWNYNV-UHFFFAOYSA-N
MW195.10 g/mol
LogP0.38
Rot. Bonds2

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

2-[4-(trifluoromethyl)triazol-1-yl]acetic acid (PubChem CID 86672071) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)triazol-1-yl]acetic acid
PubChem CID86672071
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name2-[4-(trifluoromethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(F)(F)F)nn1
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)3-1-11(10-9-3)2-4(12)13/h1H,2H2,(H,12,13)
InChIKeyLHKKVYVRJWNYNV-UHFFFAOYSA-N
XLogP0.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 23139261
4-Methyl-1H-1,2,3-triazole-1-acetic acid
CID 18524443
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid hydrochloride
CID 71756266
2-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}acetic acid hydrochloride
CID 165671838
Ethyl 2-[4-(trifluoromethyl)-1,2,3-triazolyl]acetate
CID 45490107
2-[4-(3-Fluoropropyl)triazol-1-yl]acetic acid
CID 59247844
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid
CID 71756267
2-(4-(Fluoromethyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 77299459
2-(4-Tert-butyltriazol-1-yl)-2,2-difluoroacetic acid
CID 124179961
2,2-Difluoro-2-(4-methyltriazol-1-yl)acetic acid
CID 124189251
2-[4-[(4,4,4-Trifluorobutylamino)methyl]triazol-1-yl]acetic acid
CID 126681972
[1-(Carboxymethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin
CID 140635330

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid (CID 86672071) is 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(F)(F)F)nn1.
What is the InChIKey of 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid?
The InChIKey is LHKKVYVRJWNYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c6-5(7,8)3-1-11(10-9-3)2-4(12)13/h1H,2H2,(H,12,13).
What are the key properties of 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid?
2-[4-(trifluoromethyl)triazol-1-yl]acetic acid has a molecular weight of 195.10 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 86672071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).