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

C21H16ClF6N9O4 — CID 142564303

IUPAC5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-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-c1ncccc1OC(F)(F)F
InChIInChI=1S/C21H16ClF6N9O4/c22-11-5-3-10(4-6-11)15-34-36(19(40)35(15)8-13(38)20(23,24)25)9-14-31-17(18(39)32-29)37(33-14)16-12(2-1-7-30-16)41-21(26,27)28/h1-7,13,38H,8-9,29H2,(H,32,39)/t13-/m0/s1
InChIKeySCGRYCMSZPWWFF-ZDUSSCGKSA-N
MW607.86 g/mol
LogP1.81
Rot. Bonds8

About 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-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-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carbohydrazide (PubChem CID 142564303) has the molecular formula C21H16ClF6N9O4 and a molecular weight of 607.86 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-[3-(trifluoromethoxy)-2-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-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carbohydrazide
PubChem CID142564303
Molecular FormulaC21H16ClF6N9O4
Molecular Weight607.86 g/mol
Exact Mass607.09
IUPAC Name5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-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-c1ncccc1OC(F)(F)F
InChIInChI=1S/C21H16ClF6N9O4/c22-11-5-3-10(4-6-11)15-34-36(19(40)35(15)8-13(38)20(23,24)25)9-14-31-17(18(39)32-29)37(33-14)16-12(2-1-7-30-16)41-21(26,27)28/h1-7,13,38H,8-9,29H2,(H,32,39)/t13-/m0/s1
InChIKeySCGRYCMSZPWWFF-ZDUSSCGKSA-N
XLogP1.81
TPSA168.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[3-(trifluoromethoxy)-2-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-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carbohydrazide (CID 142564303) is 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-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-[3-(trifluoromethoxy)-2-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-[3-(trifluoromethoxy)-2-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-c1ncccc1OC(F)(F)F.
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-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carbohydrazide?
The InChIKey is SCGRYCMSZPWWFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16ClF6N9O4/c22-11-5-3-10(4-6-11)15-34-36(19(40)35(15)8-13(38)20(23,24)25)9-14-31-17(18(39)32-29)37(33-14)16-12(2-1-7-30-16)41-21(26,27)28/h1-7,13,38H,8-9,29H2,(H,32,39)/t13-/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-[3-(trifluoromethoxy)-2-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-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carbohydrazide has a molecular weight of 607.86 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carbohydrazide is sourced from PubChem (CID 142564303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).