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

C16H11N5OS — CID 139241728

IUPAC(3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N\n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H11N5OS/c22-15-13(11-8-4-5-9-12(11)17-15)20-21-14(18-19-16(21)23)10-6-2-1-3-7-10/h1-9H,(H,19,23)(H,17,20,22)
InChIKeyRRHQKPSNVJVSHF-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.81
Rot. Bonds2

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

(3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one (PubChem CID 139241728) has the molecular formula C16H11N5OS and a molecular weight of 321.37 g/mol. Its IUPAC name is (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
PubChem CID139241728
Molecular FormulaC16H11N5OS
Molecular Weight321.37 g/mol
Exact Mass321.07
IUPAC Name(3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N\n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H11N5OS/c22-15-13(11-8-4-5-9-12(11)17-15)20-21-14(18-19-16(21)23)10-6-2-1-3-7-10/h1-9H,(H,19,23)(H,17,20,22)
InChIKeyRRHQKPSNVJVSHF-UHFFFAOYSA-N
XLogP2.81
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

(E)-N'-(2-oxoindolin-3-ylidene)-N-phenylacetohydrazide
CID 135650515
3-[(3-amino-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]-1,3-dihydro-2H-indol-2-one
CID 135512387
Acetamide, 2,2,2-trifluoro-N-(2-(2,3,4,5-tetrahydro-5-oxo-3-thioxo-1,2,4-triazin-6-yl)phenyl)-
CID 3000331
N-[2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl]acetamide
CID 2894505
(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-methylindol-2-one
CID 5974792
(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one
CID 6047997
(3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 135956500
(3Z)-1-(morpholin-4-ylmethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76311857
(3Z)-1-(diethylaminomethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76322750
(3Z)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1-(piperidin-1-ylmethyl)indol-2-one
CID 76326312
3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
CID 135408120
N-[(2-oxo-1H-indol-3-ylidene)amino]-N-phenylacetamide
CID 135426469

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one (CID 139241728) is (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one is O=C1Nc2ccccc2/C1=N\n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?
The InChIKey is RRHQKPSNVJVSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS/c22-15-13(11-8-4-5-9-12(11)17-15)20-21-14(18-19-16(21)23)10-6-2-1-3-7-10/h1-9H,(H,19,23)(H,17,20,22).
What are the key properties of (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?
(3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one has a molecular weight of 321.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one is sourced from PubChem (CID 139241728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).