3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine

C14H16N6S — CID 133494879

IUPAC3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(Nc2cccc(-n3ccnn3)c2)n1
InChIInChI=1S/C14H16N6S/c1-14(2,3)12-17-13(21-18-12)16-10-5-4-6-11(9-10)20-8-7-15-19-20/h4-9H,1-3H3,(H,16,17,18)
InChIKeyDROICPIJBBKGKP-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.16
Rot. Bonds3

About 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133494879) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine
PubChem CID133494879
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(Nc2cccc(-n3ccnn3)c2)n1
InChIInChI=1S/C14H16N6S/c1-14(2,3)12-17-13(21-18-12)16-10-5-4-6-11(9-10)20-8-7-15-19-20/h4-9H,1-3H3,(H,16,17,18)
InChIKeyDROICPIJBBKGKP-UHFFFAOYSA-N
XLogP3.16
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine (CID 133494879) is 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(Nc2cccc(-n3ccnn3)c2)n1.
What is the InChIKey of 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is DROICPIJBBKGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-14(2,3)12-17-13(21-18-12)16-10-5-4-6-11(9-10)20-8-7-15-19-20/h4-9H,1-3H3,(H,16,17,18).
What are the key properties of 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 300.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133494879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).