3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine

C20H20N6OS — CID 53137326

IUPAC3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine
SMILESCOc1ccccc1Nc1nc(-c2nnn(-c3ccc(C)c(C)c3)c2C)ns1
InChIInChI=1S/C20H20N6OS/c1-12-9-10-15(11-13(12)2)26-14(3)18(23-25-26)19-22-20(28-24-19)21-16-7-5-6-8-17(16)27-4/h5-11H,1-4H3,(H,21,22,24)
InChIKeyNVZBDMWQSLUNOK-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.46
Rot. Bonds5

About 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine

3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine (PubChem CID 53137326) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine
PubChem CID53137326
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine
SMILESCOc1ccccc1Nc1nc(-c2nnn(-c3ccc(C)c(C)c3)c2C)ns1
InChIInChI=1S/C20H20N6OS/c1-12-9-10-15(11-13(12)2)26-14(3)18(23-25-26)19-22-20(28-24-19)21-16-7-5-6-8-17(16)27-4/h5-11H,1-4H3,(H,21,22,24)
InChIKeyNVZBDMWQSLUNOK-UHFFFAOYSA-N
XLogP4.46
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine (CID 53137326) is 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine is COc1ccccc1Nc1nc(-c2nnn(-c3ccc(C)c(C)c3)c2C)ns1.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is NVZBDMWQSLUNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-12-9-10-15(11-13(12)2)26-14(3)18(23-25-26)19-22-20(28-24-19)21-16-7-5-6-8-17(16)27-4/h5-11H,1-4H3,(H,21,22,24).
What are the key properties of 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine?
3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 392.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 53137326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).