5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H20N6OS2 — CID 50954239

IUPAC5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1-n1nc(CC(C)C)nc1CSc1nnc(N)s1
InChIInChI=1S/C16H20N6OS2/c1-10(2)8-13-18-14(9-24-16-20-19-15(17)25-16)22(21-13)11-6-4-5-7-12(11)23-3/h4-7,10H,8-9H2,1-3H3,(H2,17,19)
InChIKeyQJNIKWSQYVXFOX-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.20
Rot. Bonds7

About 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 50954239) has the molecular formula C16H20N6OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID50954239
Molecular FormulaC16H20N6OS2
Molecular Weight376.51 g/mol
Exact Mass376.11
IUPAC Name5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1-n1nc(CC(C)C)nc1CSc1nnc(N)s1
InChIInChI=1S/C16H20N6OS2/c1-10(2)8-13-18-14(9-24-16-20-19-15(17)25-16)22(21-13)11-6-4-5-7-12(11)23-3/h4-7,10H,8-9H2,1-3H3,(H2,17,19)
InChIKeyQJNIKWSQYVXFOX-UHFFFAOYSA-N
XLogP3.20
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 50954239) is 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccccc1-n1nc(CC(C)C)nc1CSc1nnc(N)s1.
What is the InChIKey of 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is QJNIKWSQYVXFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS2/c1-10(2)8-13-18-14(9-24-16-20-19-15(17)25-16)22(21-13)11-6-4-5-7-12(11)23-3/h4-7,10H,8-9H2,1-3H3,(H2,17,19).
What are the key properties of 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 376.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 50954239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).