N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide

C9H6N4OS2 — CID 76851960

IUPACN-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide
SMILESO=C(NN1C(=S)N=NC1=S)c1ccccc1
InChIInChI=1S/C9H6N4OS2/c14-7(6-4-2-1-3-5-6)12-13-8(15)10-11-9(13)16/h1-5H,(H,12,14)
InChIKeyWIWGJGRDCBDYGR-UHFFFAOYSA-N
MW250.31 g/mol
LogP1.67
Rot. Bonds2

About N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide

N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide (PubChem CID 76851960) has the molecular formula C9H6N4OS2 and a molecular weight of 250.31 g/mol. Its IUPAC name is N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide
PubChem CID76851960
Molecular FormulaC9H6N4OS2
Molecular Weight250.31 g/mol
Exact Mass250.00
IUPAC NameN-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide
SMILESO=C(NN1C(=S)N=NC1=S)c1ccccc1
InChIInChI=1S/C9H6N4OS2/c14-7(6-4-2-1-3-5-6)12-13-8(15)10-11-9(13)16/h1-5H,(H,12,14)
InChIKeyWIWGJGRDCBDYGR-UHFFFAOYSA-N
XLogP1.67
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide (CID 76851960) is N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide is O=C(NN1C(=S)N=NC1=S)c1ccccc1.
What is the InChIKey of N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide?
The InChIKey is WIWGJGRDCBDYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4OS2/c14-7(6-4-2-1-3-5-6)12-13-8(15)10-11-9(13)16/h1-5H,(H,12,14).
What are the key properties of N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide?
N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide has a molecular weight of 250.31 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 76851960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).