(3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one

C17H13N5OS — CID 5409794

IUPAC(3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
SMILESCN1C(=O)/C(=N/n2c(-c3ccccc3)n[nH]c2=S)c2ccccc21
InChIInChI=1S/C17H13N5OS/c1-21-13-10-6-5-9-12(13)14(16(21)23)20-22-15(18-19-17(22)24)11-7-3-2-4-8-11/h2-10H,1H3,(H,19,24)/b20-14+
InChIKeyPTKFNFIYNWMMHZ-XSFVSMFZSA-N
MW335.39 g/mol
LogP2.84
Rot. Bonds2

About (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one

(3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one (PubChem CID 5409794) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
PubChem CID5409794
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name(3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
SMILESCN1C(=O)/C(=N/n2c(-c3ccccc3)n[nH]c2=S)c2ccccc21
InChIInChI=1S/C17H13N5OS/c1-21-13-10-6-5-9-12(13)14(16(21)23)20-22-15(18-19-17(22)24)11-7-3-2-4-8-11/h2-10H,1H3,(H,19,24)/b20-14+
InChIKeyPTKFNFIYNWMMHZ-XSFVSMFZSA-N
XLogP2.84
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?
The IUPAC name of (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one (CID 5409794) is (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one.
What is the SMILES notation for (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?
The canonical SMILES for (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one is CN1C(=O)/C(=N/n2c(-c3ccccc3)n[nH]c2=S)c2ccccc21.
What is the InChIKey of (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?
The InChIKey is PTKFNFIYNWMMHZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H13N5OS/c1-21-13-10-6-5-9-12(13)14(16(21)23)20-22-15(18-19-17(22)24)11-7-3-2-4-8-11/h2-10H,1H3,(H,19,24)/b20-14+.
What are the key properties of (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?
(3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one has a molecular weight of 335.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one is sourced from PubChem (CID 5409794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).