3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one

C23H23F3N4O3S — CID 142249430

IUPAC3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one
SMILESCCC(CC)c1ccc(Sc2n[nH]c(=O)n2-c2cc3c(cc2C(F)(F)F)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23F3N4O3S/c1-3-13(4-2)16-8-9-20(19(12-16)30(32)33)34-22-28-27-21(31)29(22)18-11-15-7-5-6-14(15)10-17(18)23(24,25)26/h8-13H,3-7H2,1-2H3,(H,27,31)
InChIKeyMYXGEDIUYWFYHR-UHFFFAOYSA-N
MW492.52 g/mol
LogP6.03
Rot. Bonds7

About 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one

3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one (PubChem CID 142249430) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one
PubChem CID142249430
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one
SMILESCCC(CC)c1ccc(Sc2n[nH]c(=O)n2-c2cc3c(cc2C(F)(F)F)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23F3N4O3S/c1-3-13(4-2)16-8-9-20(19(12-16)30(32)33)34-22-28-27-21(31)29(22)18-11-15-7-5-6-14(15)10-17(18)23(24,25)26/h8-13H,3-7H2,1-2H3,(H,27,31)
InChIKeyMYXGEDIUYWFYHR-UHFFFAOYSA-N
XLogP6.03
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one (CID 142249430) is 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one is CCC(CC)c1ccc(Sc2n[nH]c(=O)n2-c2cc3c(cc2C(F)(F)F)CCC3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is MYXGEDIUYWFYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-3-13(4-2)16-8-9-20(19(12-16)30(32)33)34-22-28-27-21(31)29(22)18-11-15-7-5-6-14(15)10-17(18)23(24,25)26/h8-13H,3-7H2,1-2H3,(H,27,31).
What are the key properties of 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one?
3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 492.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-4-pentan-3-ylphenyl)sulfanyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).