QESSJJRXBVZZKB-UHFFFAOYSA-N

Name: QESSJJRXBVZZKB-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₅F₆N₃O₃ — CID 151572412

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 QESSJJRXBVZZKB-UHFFFAOYSA-N

QESSJJRXBVZZKB-UHFFFAOYSA-N (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	QESSJJRXBVZZKB-UHFFFAOYSA-N
PubChem CID	151572412
Molecular Formula	C₁₁H₅F₆N₃O₃
Molecular Weight	341.17 g/mol
Exact Mass	341.02
IUPAC Name	[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
SMILES	O=C(Oc1ncn(-c2ccc(OC(F)(F)F)cc2)n1)C(F)(F)F
InChI	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
InChIKey	QESSJJRXBVZZKB-UHFFFAOYSA-N
XLogP	2.63
TPSA	66.24 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.17
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of QESSJJRXBVZZKB-UHFFFAOYSA-N?

The IUPAC name of QESSJJRXBVZZKB-UHFFFAOYSA-N (CID 151572412) is [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for QESSJJRXBVZZKB-UHFFFAOYSA-N?

The canonical SMILES for QESSJJRXBVZZKB-UHFFFAOYSA-N is O=C(Oc1ncn(-c2ccc(OC(F)(F)F)cc2)n1)C(F)(F)F.

What is the InChIKey of QESSJJRXBVZZKB-UHFFFAOYSA-N?

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 QESSJJRXBVZZKB-UHFFFAOYSA-N?

QESSJJRXBVZZKB-UHFFFAOYSA-N 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 QESSJJRXBVZZKB-UHFFFAOYSA-N is sourced from PubChem (CID 151572412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 151572412 — identifiers, structure, computed properties (public domain)

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