3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine

C15H25N5S — CID 133494696

IUPAC3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nn(C)cc1CN(C)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C15H25N5S/c1-10(2)12-11(9-20(7)17-12)8-19(6)14-16-13(18-21-14)15(3,4)5/h9-10H,8H2,1-7H3
InChIKeyYRTNRHRHLXYNGR-UHFFFAOYSA-N
MW307.47 g/mol
LogP3.33
Rot. Bonds4

About 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133494696) has the molecular formula C15H25N5S and a molecular weight of 307.47 g/mol. Its IUPAC name is 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID133494696
Molecular FormulaC15H25N5S
Molecular Weight307.47 g/mol
Exact Mass307.18
IUPAC Name3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nn(C)cc1CN(C)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C15H25N5S/c1-10(2)12-11(9-20(7)17-12)8-19(6)14-16-13(18-21-14)15(3,4)5/h9-10H,8H2,1-7H3
InChIKeyYRTNRHRHLXYNGR-UHFFFAOYSA-N
XLogP3.33
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine (CID 133494696) is 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine is CC(C)c1nn(C)cc1CN(C)c1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is YRTNRHRHLXYNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5S/c1-10(2)12-11(9-20(7)17-12)8-19(6)14-16-13(18-21-14)15(3,4)5/h9-10H,8H2,1-7H3.
What are the key properties of 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 307.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133494696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).