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

C21H17N5O2S2 — CID 24522023

IUPAC1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(-c2nc(CSc3nnc4n(C)c(=O)c5ccccc5n34)cs2)cc1
InChIInChI=1S/C21H17N5O2S2/c1-25-19(27)16-5-3-4-6-17(16)26-20(25)23-24-21(26)30-12-14-11-29-18(22-14)13-7-9-15(28-2)10-8-13/h3-11H,12H2,1-2H3
InChIKeySQLWECYPLYTSIA-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.01
Rot. Bonds5

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

1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24522023) has the molecular formula C21H17N5O2S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID24522023
Molecular FormulaC21H17N5O2S2
Molecular Weight435.53 g/mol
Exact Mass435.08
IUPAC Name1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(-c2nc(CSc3nnc4n(C)c(=O)c5ccccc5n34)cs2)cc1
InChIInChI=1S/C21H17N5O2S2/c1-25-19(27)16-5-3-4-6-17(16)26-20(25)23-24-21(26)30-12-14-11-29-18(22-14)13-7-9-15(28-2)10-8-13/h3-11H,12H2,1-2H3
InChIKeySQLWECYPLYTSIA-UHFFFAOYSA-N
XLogP4.01
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195596
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18081752
1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35459453
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 31097218
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-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 7940465
1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195906
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
4-[4-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60563932

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 24522023) is 1-[[2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccc(-c2nc(CSc3nnc4n(C)c(=O)c5ccccc5n34)cs2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is SQLWECYPLYTSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S2/c1-25-19(27)16-5-3-4-6-17(16)26-20(25)23-24-21(26)30-12-14-11-29-18(22-14)13-7-9-15(28-2)10-8-13/h3-11H,12H2,1-2H3.
What are the key properties of 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 435.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24522023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).