[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate

C13H13F2N6O4P — CID 95731722

IUPAC[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]([C@@H](Cn1cncn1)c1ccc(F)cc1F)n1cncn1
InChIInChI=1S/C13H13F2N6O4P/c14-9-1-2-10(12(15)3-9)11(4-20-7-16-5-18-20)13(25-26(22,23)24)21-8-17-6-19-21/h1-3,5-8,11,13H,4H2,(H2,22,23,24)/t11-,13+/m0/s1
InChIKeyPNMUSHBRCLLUDK-WCQYABFASA-N
MW386.26 g/mol
LogP1.24
Rot. Bonds7

About [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate

[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate (PubChem CID 95731722) has the molecular formula C13H13F2N6O4P and a molecular weight of 386.26 g/mol. Its IUPAC name is [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
PubChem CID95731722
Molecular FormulaC13H13F2N6O4P
Molecular Weight386.26 g/mol
Exact Mass386.07
IUPAC Name[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]([C@@H](Cn1cncn1)c1ccc(F)cc1F)n1cncn1
InChIInChI=1S/C13H13F2N6O4P/c14-9-1-2-10(12(15)3-9)11(4-20-7-16-5-18-20)13(25-26(22,23)24)21-8-17-6-19-21/h1-3,5-8,11,13H,4H2,(H2,22,23,24)/t11-,13+/m0/s1
InChIKeyPNMUSHBRCLLUDK-WCQYABFASA-N
XLogP1.24
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
CID 95731719
(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 102467920
1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
CID 145344172
2-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine
CID 139661661
1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane
CID 142163619
4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
CID 69318435
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(1R,2R)-2-(2,4-difluorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482139
(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426169
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate
CID 11156957
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
disodium;[3-(2,4-difluorophenyl)-1-nonoxy-4-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-ylmethyl)butan-2-yl] phosphate
CID 67015841

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate?
The IUPAC name of [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate (CID 95731722) is [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate?
The canonical SMILES for [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate is O=P(O)(O)O[C@H]([C@@H](Cn1cncn1)c1ccc(F)cc1F)n1cncn1.
What is the InChIKey of [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate?
The InChIKey is PNMUSHBRCLLUDK-WCQYABFASA-N. The full InChI is InChI=1S/C13H13F2N6O4P/c14-9-1-2-10(12(15)3-9)11(4-20-7-16-5-18-20)13(25-26(22,23)24)21-8-17-6-19-21/h1-3,5-8,11,13H,4H2,(H2,22,23,24)/t11-,13+/m0/s1.
What are the key properties of [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate?
[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate has a molecular weight of 386.26 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate is sourced from PubChem (CID 95731722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).