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

C17H16N6OS — CID 38079955

IUPAC5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CSc3nc4nc(C)cc(C)n4n3)n2)c1
InChIInChI=1S/C17H16N6OS/c1-10-5-4-6-13(7-10)15-19-14(24-22-15)9-25-17-20-16-18-11(2)8-12(3)23(16)21-17/h4-8H,9H2,1-3H3
InChIKeyPRBFBJCBHYKUSI-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.39
Rot. Bonds4

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

5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 38079955) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID38079955
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CSc3nc4nc(C)cc(C)n4n3)n2)c1
InChIInChI=1S/C17H16N6OS/c1-10-5-4-6-13(7-10)15-19-14(24-22-15)9-25-17-20-16-18-11(2)8-12(3)23(16)21-17/h4-8H,9H2,1-3H3
InChIKeyPRBFBJCBHYKUSI-UHFFFAOYSA-N
XLogP3.39
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2,4-dimethoxyphenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9441375
3-(4-methylphenyl)-5-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46482340
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 24578454
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8731229
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide
CID 34167585
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2,5-dimethyl-1,3-oxazole
CID 122154287
3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
CID 110167726
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
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564

Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 38079955) is 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(CSc3nc4nc(C)cc(C)n4n3)n2)c1.
What is the InChIKey of 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is PRBFBJCBHYKUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-10-5-4-6-13(7-10)15-19-14(24-22-15)9-25-17-20-16-18-11(2)8-12(3)23(16)21-17/h4-8H,9H2,1-3H3.
What are the key properties of 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 352.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 38079955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).