bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate

C42H34Cl2F12N16O13P2 — CID 155071344

IUPACbis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate
SMILESNC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(OP(=O)(O)O)C(F)(F)F)c2=O)nn1-c1ncccc1C(F)(F)F.NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(OP(=O)(O)O)C(F)(F)F)c2=O)nn1-c1ncccc1C(F)(F)F.O
InChIInChI=1S/2C21H16ClF6N8O6P.H2O/c2*22-11-5-3-10(4-6-11)16-33-35(19(38)34(16)8-13(21(26,27)28)42-43(39,40)41)9-14-31-18(15(29)37)36(32-14)17-12(20(23,24)25)2-1-7-30-17;/h2*1-7,13H,8-9H2,(H2,29,37)(H2,39,40,41);1H2
InChIKeyJAVGQDMZWRIUGE-UHFFFAOYSA-N
MW1331.66 g/mol
LogP4.27
Rot. Bonds18

About bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate

bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate (PubChem CID 155071344) has the molecular formula C42H34Cl2F12N16O13P2 and a molecular weight of 1331.66 g/mol. Its IUPAC name is bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate.

Molecular Properties

Compound Namebis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate
PubChem CID155071344
Molecular FormulaC42H34Cl2F12N16O13P2
Molecular Weight1331.66 g/mol
Exact Mass1330.12
IUPAC Namebis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate
SMILESNC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(OP(=O)(O)O)C(F)(F)F)c2=O)nn1-c1ncccc1C(F)(F)F.NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(OP(=O)(O)O)C(F)(F)F)c2=O)nn1-c1ncccc1C(F)(F)F.O
InChIInChI=1S/2C21H16ClF6N8O6P.H2O/c2*22-11-5-3-10(4-6-11)16-33-35(19(38)34(16)8-13(21(26,27)28)42-43(39,40)41)9-14-31-18(15(29)37)36(32-14)17-12(20(23,24)25)2-1-7-30-17;/h2*1-7,13H,8-9H2,(H2,29,37)(H2,39,40,41);1H2
InChIKeyJAVGQDMZWRIUGE-UHFFFAOYSA-N
XLogP4.27
TPSA418.04 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.66
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate?
The IUPAC name of bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate (CID 155071344) is bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate.
What is the SMILES notation for bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate?
The canonical SMILES for bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate is NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(OP(=O)(O)O)C(F)(F)F)c2=O)nn1-c1ncccc1C(F)(F)F.NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(OP(=O)(O)O)C(F)(F)F)c2=O)nn1-c1ncccc1C(F)(F)F.O.
What is the InChIKey of bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate?
The InChIKey is JAVGQDMZWRIUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16ClF6N8O6P.H2O/c2*22-11-5-3-10(4-6-11)16-33-35(19(38)34(16)8-13(21(26,27)28)42-43(39,40)41)9-14-31-18(15(29)37)36(32-14)17-12(20(23,24)25)2-1-7-30-17;/h2*1-7,13H,8-9H2,(H2,29,37)(H2,39,40,41);1H2.
What are the key properties of bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate?
bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate has a molecular weight of 1331.66 g/mol, XLogP of 4.27, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-[1-[[5-carbamoyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] dihydrogen phosphate);hydrate is sourced from PubChem (CID 155071344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).