8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one

C15H9ClN4OS — CID 170946514

IUPAC8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one
SMILESO=c1n(-c2ccccc2)c2cc(Cl)ccc2c2n[nH]c(=S)n12
InChIInChI=1S/C15H9ClN4OS/c16-9-6-7-11-12(8-9)19(10-4-2-1-3-5-10)15(21)20-13(11)17-18-14(20)22/h1-8H,(H,18,22)
InChIKeyOZLWFFBGUDPMJL-UHFFFAOYSA-N
MW328.78 g/mol
LogP3.35
Rot. Bonds1

About 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one

8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one (PubChem CID 170946514) has the molecular formula C15H9ClN4OS and a molecular weight of 328.78 g/mol. Its IUPAC name is 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one.

Molecular Properties

Compound Name8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one
PubChem CID170946514
Molecular FormulaC15H9ClN4OS
Molecular Weight328.78 g/mol
Exact Mass328.02
IUPAC Name8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one
SMILESO=c1n(-c2ccccc2)c2cc(Cl)ccc2c2n[nH]c(=S)n12
InChIInChI=1S/C15H9ClN4OS/c16-9-6-7-11-12(8-9)19(10-4-2-1-3-5-10)15(21)20-13(11)17-18-14(20)22/h1-8H,(H,18,22)
InChIKeyOZLWFFBGUDPMJL-UHFFFAOYSA-N
XLogP3.35
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 53.35
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 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one?
The IUPAC name of 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one (CID 170946514) is 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one.
What is the SMILES notation for 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one?
The canonical SMILES for 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one is O=c1n(-c2ccccc2)c2cc(Cl)ccc2c2n[nH]c(=S)n12.
What is the InChIKey of 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one?
The InChIKey is OZLWFFBGUDPMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4OS/c16-9-6-7-11-12(8-9)19(10-4-2-1-3-5-10)15(21)20-13(11)17-18-14(20)22/h1-8H,(H,18,22).
What are the key properties of 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one?
8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one has a molecular weight of 328.78 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-one is sourced from PubChem (CID 170946514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).