[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate

C15H10F6N6O4S — CID 58204665

IUPAC[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cn1)-c1nc(-c3ncnn3CC(F)(F)F)cn1CCO2)C(F)(F)F
InChIInChI=1S/C15H10F6N6O4S/c16-14(17,18)6-27-13(23-7-24-27)9-5-26-1-2-30-10-3-11(22-4-8(10)12(26)25-9)31-32(28,29)15(19,20)21/h3-5,7H,1-2,6H2
InChIKeySZYKXQQBPYVCSD-UHFFFAOYSA-N
MW484.34 g/mol
LogP2.39
Rot. Bonds4

About [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate

[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate (PubChem CID 58204665) has the molecular formula C15H10F6N6O4S and a molecular weight of 484.34 g/mol. Its IUPAC name is [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate
PubChem CID58204665
Molecular FormulaC15H10F6N6O4S
Molecular Weight484.34 g/mol
Exact Mass484.04
IUPAC Name[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cn1)-c1nc(-c3ncnn3CC(F)(F)F)cn1CCO2)C(F)(F)F
InChIInChI=1S/C15H10F6N6O4S/c16-14(17,18)6-27-13(23-7-24-27)9-5-26-1-2-30-10-3-11(22-4-8(10)12(26)25-9)31-32(28,29)15(19,20)21/h3-5,7H,1-2,6H2
InChIKeySZYKXQQBPYVCSD-UHFFFAOYSA-N
XLogP2.39
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 58204856
(2R)-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 58204941
2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 76702040
morpholin-4-yl-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone
CID 58205035
(2R)-2-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 58204390
4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid
CID 123549672
2-methyl-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanoic acid
CID 67050650
benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate
CID 58204696
(2S)-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanamide
CID 58205017
N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine
CID 58204558
2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperazin-1-yl]acetic acid
CID 58205019
ethyl 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]triazol-2-yl]propanoate
CID 89460721

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate (CID 58204665) is [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cn1)-c1nc(-c3ncnn3CC(F)(F)F)cn1CCO2)C(F)(F)F.
What is the InChIKey of [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate?
The InChIKey is SZYKXQQBPYVCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N6O4S/c16-14(17,18)6-27-13(23-7-24-27)9-5-26-1-2-30-10-3-11(22-4-8(10)12(26)25-9)31-32(28,29)15(19,20)21/h3-5,7H,1-2,6H2.
What are the key properties of [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate?
[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate has a molecular weight of 484.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58204665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).