5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide

C20H16Cl2F3N9O3 — CID 142564316

IUPAC5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide
SMILESNNC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cnccc1Cl
InChIInChI=1S/C20H16Cl2F3N9O3/c21-11-3-1-10(2-4-11)16-31-33(19(37)32(16)8-14(35)20(23,24)25)9-15-28-17(18(36)29-26)34(30-15)13-7-27-6-5-12(13)22/h1-7,14,35H,8-9,26H2,(H,29,36)/t14-/m0/s1
InChIKeyRSPLTSIAYYZFLE-AWEZNQCLSA-N
MW558.31 g/mol
LogP1.57
Rot. Bonds7

About 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide

5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide (PubChem CID 142564316) has the molecular formula C20H16Cl2F3N9O3 and a molecular weight of 558.31 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide
PubChem CID142564316
Molecular FormulaC20H16Cl2F3N9O3
Molecular Weight558.31 g/mol
Exact Mass557.07
IUPAC Name5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide
SMILESNNC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cnccc1Cl
InChIInChI=1S/C20H16Cl2F3N9O3/c21-11-3-1-10(2-4-11)16-31-33(19(37)32(16)8-14(35)20(23,24)25)9-15-28-17(18(36)29-26)34(30-15)13-7-27-6-5-12(13)22/h1-7,14,35H,8-9,26H2,(H,29,36)/t14-/m0/s1
InChIKeyRSPLTSIAYYZFLE-AWEZNQCLSA-N
XLogP1.57
TPSA158.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.31
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide?
The IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide (CID 142564316) is 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide.
What is the SMILES notation for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide?
The canonical SMILES for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide is NNC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cnccc1Cl.
What is the InChIKey of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide?
The InChIKey is RSPLTSIAYYZFLE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16Cl2F3N9O3/c21-11-3-1-10(2-4-11)16-31-33(19(37)32(16)8-14(35)20(23,24)25)9-15-28-17(18(36)29-26)34(30-15)13-7-27-6-5-12(13)22/h1-7,14,35H,8-9,26H2,(H,29,36)/t14-/m0/s1.
What are the key properties of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide?
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide has a molecular weight of 558.31 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide is sourced from PubChem (CID 142564316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).