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

C21H23F2N7O2+2 — CID 86579895

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESC[C@@H](N1CC[n+]2[nH]c(-c3ccco3)nc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N7O2/c1-14(28-6-7-30-19(10-28)26-20(27-30)18-3-2-8-32-18)21(31,11-29-13-24-12-25-29)16-5-4-15(22)9-17(16)23/h2-5,8-9,12-14,31H,6-7,10-11H2,1H3/p+2/t14-,21-/m1/s1
InChIKeyKSEVMJFZPQZZRC-SPLOXXLWSA-P
MW443.46 g/mol
LogP1.04
Rot. Bonds6

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (PubChem CID 86579895) has the molecular formula C21H23F2N7O2+2 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
PubChem CID86579895
Molecular FormulaC21H23F2N7O2+2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESC[C@@H](N1CC[n+]2[nH]c(-c3ccco3)nc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N7O2/c1-14(28-6-7-30-19(10-28)26-20(27-30)18-3-2-8-32-18)21(31,11-29-13-24-12-25-29)16-5-4-15(22)9-17(16)23/h2-5,8-9,12-14,31H,6-7,10-11H2,1H3/p+2/t14-,21-/m1/s1
InChIKeyKSEVMJFZPQZZRC-SPLOXXLWSA-P
XLogP1.04
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol
CID 86578863
(2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580048
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580049
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580211
(3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol
CID 139520120
(2S,3S)-2-(2,4-difluorophenyl)-3-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 100948794
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123260257
2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123698310
2-(2,4-difluorophenyl)-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123857305
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123500732
2-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123796400

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (CID 86579895) is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is C[C@@H](N1CC[n+]2[nH]c(-c3ccco3)nc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The InChIKey is KSEVMJFZPQZZRC-SPLOXXLWSA-P. The full InChI is InChI=1S/C21H21F2N7O2/c1-14(28-6-7-30-19(10-28)26-20(27-30)18-3-2-8-32-18)21(31,11-29-13-24-12-25-29)16-5-4-15(22)9-17(16)23/h2-5,8-9,12-14,31H,6-7,10-11H2,1H3/p+2/t14-,21-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol has a molecular weight of 443.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is sourced from PubChem (CID 86579895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).