3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C18H18N6O3S — CID 9441375

IUPAC3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nc4nc(C)cc(C)n4n3)n2)c(OC)c1
InChIInChI=1S/C18H18N6O3S/c1-10-7-11(2)24-17(19-10)21-18(22-24)28-9-15-20-16(23-27-15)13-6-5-12(25-3)8-14(13)26-4/h5-8H,9H2,1-4H3
InChIKeyYFJOKOANRBIQIX-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.10
Rot. Bonds6

About 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 9441375) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID9441375
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nc4nc(C)cc(C)n4n3)n2)c(OC)c1
InChIInChI=1S/C18H18N6O3S/c1-10-7-11(2)24-17(19-10)21-18(22-24)28-9-15-20-16(23-27-15)13-6-5-12(25-3)8-14(13)26-4/h5-8H,9H2,1-4H3
InChIKeyYFJOKOANRBIQIX-UHFFFAOYSA-N
XLogP3.10
TPSA100.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(2,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 51202891
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 38079955
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 71873107
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55866517
3-(2,4-dimethoxyphenyl)-5-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4313568
3-(2,4-dimethoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55363541
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 51202784
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
3-(2,4-dimethoxyphenyl)-5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605908
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 75526119
3-(2,4-dimethoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 9355901
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide
CID 51100882

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 9441375) is 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3nc4nc(C)cc(C)n4n3)n2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is YFJOKOANRBIQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-10-7-11(2)24-17(19-10)21-18(22-24)28-9-15-20-16(23-27-15)13-6-5-12(25-3)8-14(13)26-4/h5-8H,9H2,1-4H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 398.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9441375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).