[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate

C11H5F6N3O3 — CID 151572412

IUPAC[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ncn(-c2ccc(OC(F)(F)F)cc2)n1)C(F)(F)F
InChIInChI=1S/C11H5F6N3O3/c12-10(13,14)8(21)22-9-18-5-20(19-9)6-1-3-7(4-2-6)23-11(15,16)17/h1-5H
InChIKeyQESSJJRXBVZZKB-UHFFFAOYSA-N
MW341.17 g/mol
LogP2.63
Rot. Bonds3

About [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate

[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 151572412) has the molecular formula C11H5F6N3O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID151572412
Molecular FormulaC11H5F6N3O3
Molecular Weight341.17 g/mol
Exact Mass341.02
IUPAC Name[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ncn(-c2ccc(OC(F)(F)F)cc2)n1)C(F)(F)F
InChIInChI=1S/C11H5F6N3O3/c12-10(13,14)8(21)22-9-18-5-20(19-9)6-1-3-7(4-2-6)23-11(15,16)17/h1-5H
InChIKeyQESSJJRXBVZZKB-UHFFFAOYSA-N
XLogP2.63
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 24825087
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
4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid
CID 126645301
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate
CID 175152721
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
CID 126646823

Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate (CID 151572412) is [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate is O=C(Oc1ncn(-c2ccc(OC(F)(F)F)cc2)n1)C(F)(F)F.
What is the InChIKey of [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is QESSJJRXBVZZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3O3/c12-10(13,14)8(21)22-9-18-5-20(19-9)6-1-3-7(4-2-6)23-11(15,16)17/h1-5H.
What are the key properties of [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate?
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 341.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 151572412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).