4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine

C14H16N6OS — CID 71858901

IUPAC4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCc1ccccc1Cc1nc(CSc2nnc(N)n2C)no1
InChIInChI=1S/C14H16N6OS/c1-9-5-3-4-6-10(9)7-12-16-11(19-21-12)8-22-14-18-17-13(15)20(14)2/h3-6H,7-8H2,1-2H3,(H2,15,17)
InChIKeyXGFBODGBWJKCGH-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.97
Rot. Bonds5

About 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine

4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 71858901) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID71858901
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCc1ccccc1Cc1nc(CSc2nnc(N)n2C)no1
InChIInChI=1S/C14H16N6OS/c1-9-5-3-4-6-10(9)7-12-16-11(19-21-12)8-22-14-18-17-13(15)20(14)2/h3-6H,7-8H2,1-2H3,(H2,15,17)
InChIKeyXGFBODGBWJKCGH-UHFFFAOYSA-N
XLogP1.97
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine (CID 71858901) is 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine is Cc1ccccc1Cc1nc(CSc2nnc(N)n2C)no1.
What is the InChIKey of 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is XGFBODGBWJKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS/c1-9-5-3-4-6-10(9)7-12-16-11(19-21-12)8-22-14-18-17-13(15)20(14)2/h3-6H,7-8H2,1-2H3,(H2,15,17).
What are the key properties of 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine?
4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 316.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 71858901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).