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

C10H8N6OS — CID 135512387

IUPAC(3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
SMILESNc1n[nH]c(=S)n1/N=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C10H8N6OS/c11-9-13-14-10(18)16(9)15-7-5-3-1-2-4-6(5)12-8(7)17/h1-4H,(H2,11,13)(H,14,18)(H,12,15,17)
InChIKeyPRKCMWUATRLCBA-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.73
Rot. Bonds1

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

(3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one (PubChem CID 135512387) has the molecular formula C10H8N6OS and a molecular weight of 260.28 g/mol. Its IUPAC name is (3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
PubChem CID135512387
Molecular FormulaC10H8N6OS
Molecular Weight260.28 g/mol
Exact Mass260.05
IUPAC Name(3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
SMILESNc1n[nH]c(=S)n1/N=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C10H8N6OS/c11-9-13-14-10(18)16(9)15-7-5-3-1-2-4-6(5)12-8(7)17/h1-4H,(H2,11,13)(H,14,18)(H,12,15,17)
InChIKeyPRKCMWUATRLCBA-UHFFFAOYSA-N
XLogP0.73
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one (CID 135512387) is (3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one is Nc1n[nH]c(=S)n1/N=C1/C(=O)Nc2ccccc21.
What is the InChIKey of (3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?
The InChIKey is PRKCMWUATRLCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6OS/c11-9-13-14-10(18)16(9)15-7-5-3-1-2-4-6(5)12-8(7)17/h1-4H,(H2,11,13)(H,14,18)(H,12,15,17).
What are the key properties of (3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?
(3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one has a molecular weight of 260.28 g/mol, XLogP of 0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one is sourced from PubChem (CID 135512387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).