4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde

C10H6N6OS — CID 135416983

IUPAC4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde
SMILESO=Cc1ccc(-c2nnc3n[nH]c(=S)n3n2)cc1
InChIInChI=1S/C10H6N6OS/c17-5-6-1-3-7(4-2-6)8-11-12-9-13-14-10(18)16(9)15-8/h1-5H,(H,14,18)
InChIKeyLNZJFNKQQFKDNF-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.06
Rot. Bonds2

About 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde

4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde (PubChem CID 135416983) has the molecular formula C10H6N6OS and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde
PubChem CID135416983
Molecular FormulaC10H6N6OS
Molecular Weight258.27 g/mol
Exact Mass258.03
IUPAC Name4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde
SMILESO=Cc1ccc(-c2nnc3n[nH]c(=S)n3n2)cc1
InChIInChI=1S/C10H6N6OS/c17-5-6-1-3-7(4-2-6)8-11-12-9-13-14-10(18)16(9)15-8/h1-5H,(H,14,18)
InChIKeyLNZJFNKQQFKDNF-UHFFFAOYSA-N
XLogP1.06
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde?
The IUPAC name of 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde (CID 135416983) is 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde.
What is the SMILES notation for 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde?
The canonical SMILES for 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde is O=Cc1ccc(-c2nnc3n[nH]c(=S)n3n2)cc1.
What is the InChIKey of 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde?
The InChIKey is LNZJFNKQQFKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6OS/c17-5-6-1-3-7(4-2-6)8-11-12-9-13-14-10(18)16(9)15-8/h1-5H,(H,14,18).
What are the key properties of 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde?
4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde has a molecular weight of 258.27 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)benzaldehyde is sourced from PubChem (CID 135416983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).