4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole

C20H16N6OS2 — CID 55840820

IUPAC4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESCOc1ccc2c(C)cc3nnc(SCc4csc(-c5ncccn5)n4)n3c2c1
InChIInChI=1S/C20H16N6OS2/c1-12-8-17-24-25-20(26(17)16-9-14(27-2)4-5-15(12)16)29-11-13-10-28-19(23-13)18-21-6-3-7-22-18/h3-10H,11H2,1-2H3
InChIKeyMJHVUEMWUMWZKV-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.41
Rot. Bonds5

About 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole

4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole (PubChem CID 55840820) has the molecular formula C20H16N6OS2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole
PubChem CID55840820
Molecular FormulaC20H16N6OS2
Molecular Weight420.52 g/mol
Exact Mass420.08
IUPAC Name4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESCOc1ccc2c(C)cc3nnc(SCc4csc(-c5ncccn5)n4)n3c2c1
InChIInChI=1S/C20H16N6OS2/c1-12-8-17-24-25-20(26(17)16-9-14(27-2)4-5-15(12)16)29-11-13-10-28-19(23-13)18-21-6-3-7-22-18/h3-10H,11H2,1-2H3
InChIKeyMJHVUEMWUMWZKV-UHFFFAOYSA-N
XLogP4.41
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776222
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776227
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 55309108
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776212
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16509917
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112776277
5-(furan-2-yl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2-oxazole
CID 18201699
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 7940465
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide
CID 55309164
7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2612968
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole?
The IUPAC name of 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole (CID 55840820) is 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole is COc1ccc2c(C)cc3nnc(SCc4csc(-c5ncccn5)n4)n3c2c1.
What is the InChIKey of 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole?
The InChIKey is MJHVUEMWUMWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS2/c1-12-8-17-24-25-20(26(17)16-9-14(27-2)4-5-15(12)16)29-11-13-10-28-19(23-13)18-21-6-3-7-22-18/h3-10H,11H2,1-2H3.
What are the key properties of 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole?
4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole has a molecular weight of 420.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole is sourced from PubChem (CID 55840820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).