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

C24H33F2N6Na2O5P — CID 67015841

IUPACdisodium;[3-(2,4-difluorophenyl)-1-nonoxy-4-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-ylmethyl)butan-2-yl] phosphate
SMILESCCCCCCCCCOCC(OP(=O)([O-])[O-])C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.[Na+].[Na+]
InChIInChI=1S/C24H35F2N6O5P.2Na/c1-2-3-4-5-6-7-8-11-36-13-23(37-38(33,34)35)24(14-31-18-27-16-29-31,15-32-19-28-17-30-32)21-10-9-20(25)12-22(21)26;;/h9-10,12,16-19,23H,2-8,11,13-15H2,1H3,(H2,33,34,35);;/q;2*+1/p-2
InChIKeyBAFHKQQSJFRJBK-UHFFFAOYSA-L
MW600.52 g/mol
LogP-3.22
Rot. Bonds18

About 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

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 (PubChem CID 67015841) has the molecular formula C24H33F2N6Na2O5P and a molecular weight of 600.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;[3-(2,4-difluorophenyl)-1-nonoxy-4-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-ylmethyl)butan-2-yl] phosphate
PubChem CID67015841
Molecular FormulaC24H33F2N6Na2O5P
Molecular Weight600.52 g/mol
Exact Mass600.20
IUPAC Namedisodium;[3-(2,4-difluorophenyl)-1-nonoxy-4-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-ylmethyl)butan-2-yl] phosphate
SMILESCCCCCCCCCOCC(OP(=O)([O-])[O-])C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.[Na+].[Na+]
InChIInChI=1S/C24H35F2N6O5P.2Na/c1-2-3-4-5-6-7-8-11-36-13-23(37-38(33,34)35)24(14-31-18-27-16-29-31,15-32-19-28-17-30-32)21-10-9-20(25)12-22(21)26;;/h9-10,12,16-19,23H,2-8,11,13-15H2,1H3,(H2,33,34,35);;/q;2*+1/p-2
InChIKeyBAFHKQQSJFRJBK-UHFFFAOYSA-L
XLogP-3.22
TPSA143.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate
CID 11156957
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole
CID 71188915
sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate
CID 159372323
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
CID 59966589
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCOCC(OP(=O)([O-])[O-])C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is BAFHKQQSJFRJBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H35F2N6O5P.2Na/c1-2-3-4-5-6-7-8-11-36-13-23(37-38(33,34)35)24(14-31-18-27-16-29-31,15-32-19-28-17-30-32)21-10-9-20(25)12-22(21)26;;/h9-10,12,16-19,23H,2-8,11,13-15H2,1H3,(H2,33,34,35);;/q;2*+1/p-2.
What are the key properties of 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?
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 has a molecular weight of 600.52 g/mol, XLogP of -3.22, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67015841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).