2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid

C17H12F3N3O4 — CID 137374080

IUPAC2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)27-14-7-3-12(4-8-14)23-10-21-16(22-23)11-1-5-13(6-2-11)26-9-15(24)25/h1-8,10H,9H2,(H,24,25)
InChIKeyFYWXYIMYYWUKGE-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.30
Rot. Bonds6

About 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid

2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid (PubChem CID 137374080) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
PubChem CID137374080
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)27-14-7-3-12(4-8-14)23-10-21-16(22-23)11-1-5-13(6-2-11)26-9-15(24)25/h1-8,10H,9H2,(H,24,25)
InChIKeyFYWXYIMYYWUKGE-UHFFFAOYSA-N
XLogP3.30
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 148736282
(E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 153251222
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-yn-1-amine
CID 90404304
(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159392465
benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid
CID 118686465
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
CID 90412866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid (CID 137374080) is 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid?
The InChIKey is FYWXYIMYYWUKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)27-14-7-3-12(4-8-14)23-10-21-16(22-23)11-1-5-13(6-2-11)26-9-15(24)25/h1-8,10H,9H2,(H,24,25).
What are the key properties of 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid?
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid has a molecular weight of 379.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 137374080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).