5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione

C24H14N8S2 — CID 10600718

IUPAC5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione
SMILESS=c1[nH]nc2c3ccccc3nc(-c3cccc(-c4nc5ccccc5c5n[nH]c(=S)n45)c3)n12
InChIInChI=1S/C24H14N8S2/c33-23-29-27-21-15-8-1-3-10-17(15)25-19(31(21)23)13-6-5-7-14(12-13)20-26-18-11-4-2-9-16(18)22-28-30-24(34)32(20)22/h1-12H,(H,29,33)(H,30,34)
InChIKeyIBDZWFHDPJBXMW-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.53
Rot. Bonds2

About 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione

5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione (PubChem CID 10600718) has the molecular formula C24H14N8S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione.

Molecular Properties

Compound Name5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione
PubChem CID10600718
Molecular FormulaC24H14N8S2
Molecular Weight478.57 g/mol
Exact Mass478.08
IUPAC Name5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione
SMILESS=c1[nH]nc2c3ccccc3nc(-c3cccc(-c4nc5ccccc5c5n[nH]c(=S)n45)c3)n12
InChIInChI=1S/C24H14N8S2/c33-23-29-27-21-15-8-1-3-10-17(15)25-19(31(21)23)13-6-5-7-14(12-13)20-26-18-11-4-2-9-16(18)22-28-30-24(34)32(20)22/h1-12H,(H,29,33)(H,30,34)
InChIKeyIBDZWFHDPJBXMW-UHFFFAOYSA-N
XLogP5.53
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione with MolForge

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Related Compounds

6-[3-[3,5-bis[3-(benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]phenyl]phenyl]benzimidazolo[1,2-c]quinazoline
CID 58894944
6-(3,5-diphenylphenyl)benzimidazolo[1,2-c]quinazoline
CID 70652103
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 58894937
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-phenylphenyl)imidazo[1,2-c]quinazoline
CID 167285790
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 998907
6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 70807705
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
CID 122427077
6-(4,6-diphenyl-2-pyridinyl)benzimidazolo[1,2-c]quinazoline
CID 70807699
3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3347124

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione?
The IUPAC name of 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione (CID 10600718) is 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione.
What is the SMILES notation for 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione?
The canonical SMILES for 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione is S=c1[nH]nc2c3ccccc3nc(-c3cccc(-c4nc5ccccc5c5n[nH]c(=S)n45)c3)n12.
What is the InChIKey of 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione?
The InChIKey is IBDZWFHDPJBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N8S2/c33-23-29-27-21-15-8-1-3-10-17(15)25-19(31(21)23)13-6-5-7-14(12-13)20-26-18-11-4-2-9-16(18)22-28-30-24(34)32(20)22/h1-12H,(H,29,33)(H,30,34).
What are the key properties of 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione?
5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione has a molecular weight of 478.57 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione is sourced from PubChem (CID 10600718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).