(2R,3R)-2-(2,4-difluorophenyl)-3-(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

C17H21F2N7O+2 — CID 86580198

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(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]cnc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C17H19F2N7O/c1-12(24-4-5-26-16(7-24)21-10-23-26)17(27,8-25-11-20-9-22-25)14-3-2-13(18)6-15(14)19/h2-3,6,9-12,27H,4-5,7-8H2,1H3/p+2/t12-,17-/m1/s1
InChIKeyHHLQPEFRDAGHNS-SJKOYZFVSA-P
MW377.40 g/mol
LogP-0.22
Rot. Bonds5

About (2R,3R)-2-(2,4-difluorophenyl)-3-(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-(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 86580198) has the molecular formula C17H21F2N7O+2 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(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-(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 CID86580198
Molecular FormulaC17H21F2N7O+2
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(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]cnc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C17H19F2N7O/c1-12(24-4-5-26-16(7-24)21-10-23-26)17(27,8-25-11-20-9-22-25)14-3-2-13(18)6-15(14)19/h2-3,6,9-12,27H,4-5,7-8H2,1H3/p+2/t12-,17-/m1/s1
InChIKeyHHLQPEFRDAGHNS-SJKOYZFVSA-P
XLogP-0.22
TPSA88.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(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-(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 86580198) is (2R,3R)-2-(2,4-difluorophenyl)-3-(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-(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-(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]cnc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(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 HHLQPEFRDAGHNS-SJKOYZFVSA-P. The full InChI is InChI=1S/C17H19F2N7O/c1-12(24-4-5-26-16(7-24)21-10-23-26)17(27,8-25-11-20-9-22-25)14-3-2-13(18)6-15(14)19/h2-3,6,9-12,27H,4-5,7-8H2,1H3/p+2/t12-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(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-(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 377.40 g/mol, XLogP of -0.22, 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)-3-(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 86580198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).