3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one

C19H21F3N6O3S — CID 137064397

IUPAC3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one
SMILESCc1nc(C=C2C(=O)Nc3cccc(S(=O)(=O)N4CCCN(CC(F)(F)F)CC4)c32)n[nH]1
InChIInChI=1S/C19H21F3N6O3S/c1-12-23-16(26-25-12)10-13-17-14(24-18(13)29)4-2-5-15(17)32(30,31)28-7-3-6-27(8-9-28)11-19(20,21)22/h2,4-5,10H,3,6-9,11H2,1H3,(H,24,29)(H,23,25,26)
InChIKeyOTXHVBJQBRLEHZ-UHFFFAOYSA-N
MW470.48 g/mol
LogP1.86
Rot. Bonds4

About 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one

3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one (PubChem CID 137064397) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one
PubChem CID137064397
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one
SMILESCc1nc(C=C2C(=O)Nc3cccc(S(=O)(=O)N4CCCN(CC(F)(F)F)CC4)c32)n[nH]1
InChIInChI=1S/C19H21F3N6O3S/c1-12-23-16(26-25-12)10-13-17-14(24-18(13)29)4-2-5-15(17)32(30,31)28-7-3-6-27(8-9-28)11-19(20,21)22/h2,4-5,10H,3,6-9,11H2,1H3,(H,24,29)(H,23,25,26)
InChIKeyOTXHVBJQBRLEHZ-UHFFFAOYSA-N
XLogP1.86
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one?
The IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one (CID 137064397) is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one.
What is the SMILES notation for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one?
The canonical SMILES for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one is Cc1nc(C=C2C(=O)Nc3cccc(S(=O)(=O)N4CCCN(CC(F)(F)F)CC4)c32)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one?
The InChIKey is OTXHVBJQBRLEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3S/c1-12-23-16(26-25-12)10-13-17-14(24-18(13)29)4-2-5-15(17)32(30,31)28-7-3-6-27(8-9-28)11-19(20,21)22/h2,4-5,10H,3,6-9,11H2,1H3,(H,24,29)(H,23,25,26).
What are the key properties of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one?
3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one has a molecular weight of 470.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylidene]-4-[[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-indol-2-one is sourced from PubChem (CID 137064397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).