(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol

C18H20F5N7O+2 — CID 86580231

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol
SMILESC[C@@H](N1CC[n+]2[nH]c(C(F)(F)F)nc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C18H18F5N7O/c1-11(28-4-5-30-15(7-28)26-16(27-30)18(21,22)23)17(31,8-29-10-24-9-25-29)13-3-2-12(19)6-14(13)20/h2-3,6,9-11,31H,4-5,7-8H2,1H3/p+2/t11-,17-/m1/s1
InChIKeyPPHQUTIMALECML-PIGZYNQJSA-P
MW445.40 g/mol
LogP0.80
Rot. Bonds5

About (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol (PubChem CID 86580231) has the molecular formula C18H20F5N7O+2 and a molecular weight of 445.40 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol
PubChem CID86580231
Molecular FormulaC18H20F5N7O+2
Molecular Weight445.40 g/mol
Exact Mass445.16
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol
SMILESC[C@@H](N1CC[n+]2[nH]c(C(F)(F)F)nc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C18H18F5N7O/c1-11(28-4-5-30-15(7-28)26-16(27-30)18(21,22)23)17(31,8-29-10-24-9-25-29)13-3-2-12(19)6-14(13)20/h2-3,6,9-11,31H,4-5,7-8H2,1H3/p+2/t11-,17-/m1/s1
InChIKeyPPHQUTIMALECML-PIGZYNQJSA-P
XLogP0.80
TPSA88.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol (CID 86580231) is (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol is C[C@@H](N1CC[n+]2[nH]c(C(F)(F)F)nc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol?
The InChIKey is PPHQUTIMALECML-PIGZYNQJSA-P. The full InChI is InChI=1S/C18H18F5N7O/c1-11(28-4-5-30-15(7-28)26-16(27-30)18(21,22)23)17(31,8-29-10-24-9-25-29)13-3-2-12(19)6-14(13)20/h2-3,6,9-11,31H,4-5,7-8H2,1H3/p+2/t11-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol has a molecular weight of 445.40 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]butan-2-ol is sourced from PubChem (CID 86580231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).