(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one

C14H11F3N6O2 — CID 1489087

IUPAC(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
SMILESC[C@H](C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1)n1cncn1
InChIInChI=1S/C14H11F3N6O2/c1-9(23-8-18-7-19-23)13(24)12-6-22(21-20-12)10-2-4-11(5-3-10)25-14(15,16)17/h2-9H,1H3/t9-/m1/s1
InChIKeyYDADETGESHJOQR-SECBINFHSA-N
MW352.28 g/mol
LogP2.20
Rot. Bonds5

About (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one

(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one (PubChem CID 1489087) has the molecular formula C14H11F3N6O2 and a molecular weight of 352.28 g/mol. Its IUPAC name is (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
PubChem CID1489087
Molecular FormulaC14H11F3N6O2
Molecular Weight352.28 g/mol
Exact Mass352.09
IUPAC Name(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
SMILESC[C@H](C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1)n1cncn1
InChIInChI=1S/C14H11F3N6O2/c1-9(23-8-18-7-19-23)13(24)12-6-22(21-20-12)10-2-4-11(5-3-10)25-14(15,16)17/h2-9H,1H3/t9-/m1/s1
InChIKeyYDADETGESHJOQR-SECBINFHSA-N
XLogP2.20
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one?
The IUPAC name of (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one (CID 1489087) is (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one?
The canonical SMILES for (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one is C[C@H](C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1)n1cncn1.
What is the InChIKey of (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one?
The InChIKey is YDADETGESHJOQR-SECBINFHSA-N. The full InChI is InChI=1S/C14H11F3N6O2/c1-9(23-8-18-7-19-23)13(24)12-6-22(21-20-12)10-2-4-11(5-3-10)25-14(15,16)17/h2-9H,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one?
(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one has a molecular weight of 352.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one is sourced from PubChem (CID 1489087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).