1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H17N5OS2 — CID 2368753

IUPAC1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12
InChIInChI=1S/C22H17N5OS2/c1-2-12-26-20(28)17-10-6-7-11-18(17)27-21(26)24-25-22(27)30-14-16-13-29-19(23-16)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2
InChIKeyWIIWEMLARZLCGC-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.65
Rot. Bonds6

About 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2368753) has the molecular formula C22H17N5OS2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2368753
Molecular FormulaC22H17N5OS2
Molecular Weight431.55 g/mol
Exact Mass431.09
IUPAC Name1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12
InChIInChI=1S/C22H17N5OS2/c1-2-12-26-20(28)17-10-6-7-11-18(17)27-21(26)24-25-22(27)30-14-16-13-29-19(23-16)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2
InChIKeyWIIWEMLARZLCGC-UHFFFAOYSA-N
XLogP4.65
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2368753) is 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12.
What is the InChIKey of 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is WIIWEMLARZLCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS2/c1-2-12-26-20(28)17-10-6-7-11-18(17)27-21(26)24-25-22(27)30-14-16-13-29-19(23-16)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2.
What are the key properties of 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 431.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2368753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).