1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C16H15N5OS2 — CID 35459453

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCc1nc(CSc2nnc3n(C)c(=O)c4ccccc4n23)cs1
InChIInChI=1S/C16H15N5OS2/c1-3-13-17-10(8-23-13)9-24-16-19-18-15-20(2)14(22)11-6-4-5-7-12(11)21(15)16/h4-8H,3,9H2,1-2H3
InChIKeyAKCLARNKSOGKAB-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.89
Rot. Bonds4

About 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 35459453) has the molecular formula C16H15N5OS2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID35459453
Molecular FormulaC16H15N5OS2
Molecular Weight357.46 g/mol
Exact Mass357.07
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCc1nc(CSc2nnc3n(C)c(=O)c4ccccc4n23)cs1
InChIInChI=1S/C16H15N5OS2/c1-3-13-17-10(8-23-13)9-24-16-19-18-15-20(2)14(22)11-6-4-5-7-12(11)21(15)16/h4-8H,3,9H2,1-2H3
InChIKeyAKCLARNKSOGKAB-UHFFFAOYSA-N
XLogP2.89
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195596
1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32919428
1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522023
4-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24668915
4-methyl-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060148
N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 55996612
4-methyl-1-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060568
1-(5-hydroxypentylsulfanyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60613770
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058779
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195906
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 43817397

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 35459453) is 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCc1nc(CSc2nnc3n(C)c(=O)c4ccccc4n23)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AKCLARNKSOGKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS2/c1-3-13-17-10(8-23-13)9-24-16-19-18-15-20(2)14(22)11-6-4-5-7-12(11)21(15)16/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 357.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 35459453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).