1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate

C14H17F2N7O4S — CID 11133512

IUPAC1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate
SMILESCS(=O)(=O)[O-].N[n+]1cnn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1
InChIInChI=1S/C13H14F2N7O.CH4O3S/c14-10-1-2-11(12(15)3-10)13(23,4-21-7-17-6-18-21)5-22-9-20(16)8-19-22;1-5(2,3)4/h1-3,6-9,23H,4-5,16H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPYXYXJMIXXDPPS-UHFFFAOYSA-M
MW417.40 g/mol
LogP-1.50
Rot. Bonds5

About 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate

1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate (PubChem CID 11133512) has the molecular formula C14H17F2N7O4S and a molecular weight of 417.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate.

Molecular Properties

Compound Name1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate
PubChem CID11133512
Molecular FormulaC14H17F2N7O4S
Molecular Weight417.40 g/mol
Exact Mass417.10
IUPAC Name1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate
SMILESCS(=O)(=O)[O-].N[n+]1cnn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1
InChIInChI=1S/C13H14F2N7O.CH4O3S/c14-10-1-2-11(12(15)3-10)13(23,4-21-7-17-6-18-21)5-22-9-20(16)8-19-22;1-5(2,3)4/h1-3,6-9,23H,4-5,16H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPYXYXJMIXXDPPS-UHFFFAOYSA-M
XLogP-1.50
TPSA155.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
(2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride
CID 67780347
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid
CID 71767174
2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one
CID 136657226
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate?
The IUPAC name of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate (CID 11133512) is 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate.
What is the SMILES notation for 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate?
The canonical SMILES for 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate is CS(=O)(=O)[O-].N[n+]1cnn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1.
What is the InChIKey of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate?
The InChIKey is PYXYXJMIXXDPPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14F2N7O.CH4O3S/c14-10-1-2-11(12(15)3-10)13(23,4-21-7-17-6-18-21)5-22-9-20(16)8-19-22;1-5(2,3)4/h1-3,6-9,23H,4-5,16H2;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate?
1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate has a molecular weight of 417.40 g/mol, XLogP of -1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate is sourced from PubChem (CID 11133512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).