3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile

C13H8N4S2 — CID 29074067

IUPAC3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C13H8N4S2/c14-8-9-3-1-4-10(7-9)17-12(15-16-13(17)18)11-5-2-6-19-11/h1-7H,(H,16,18)
InChIKeyLLGVZIWXCFBEQN-UHFFFAOYSA-N
MW284.37 g/mol
LogP3.53
Rot. Bonds2

About 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile

3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile (PubChem CID 29074067) has the molecular formula C13H8N4S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
PubChem CID29074067
Molecular FormulaC13H8N4S2
Molecular Weight284.37 g/mol
Exact Mass284.02
IUPAC Name3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C13H8N4S2/c14-8-9-3-1-4-10(7-9)17-12(15-16-13(17)18)11-5-2-6-19-11/h1-7H,(H,16,18)
InChIKeyLLGVZIWXCFBEQN-UHFFFAOYSA-N
XLogP3.53
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile?
The IUPAC name of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile (CID 29074067) is 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile.
What is the SMILES notation for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile?
The canonical SMILES for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile is N#Cc1cccc(-n2c(-c3cccs3)n[nH]c2=S)c1.
What is the InChIKey of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile?
The InChIKey is LLGVZIWXCFBEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S2/c14-8-9-3-1-4-10(7-9)17-12(15-16-13(17)18)11-5-2-6-19-11/h1-7H,(H,16,18).
What are the key properties of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile?
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile has a molecular weight of 284.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile is sourced from PubChem (CID 29074067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).