3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C9H14N6OS — CID 166225917

IUPAC3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1nsc(NCc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C9H14N6OS/c1-9(2,3)6-12-8(17-15-6)10-4-5-11-7(16)14-13-5/h4H2,1-3H3,(H,10,12,15)(H2,11,13,14,16)
InChIKeyYZQVXQZAZUGBJU-UHFFFAOYSA-N
MW254.32 g/mol
LogP0.86
Rot. Bonds3

About 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166225917) has the molecular formula C9H14N6OS and a molecular weight of 254.32 g/mol. Its IUPAC name is 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166225917
Molecular FormulaC9H14N6OS
Molecular Weight254.32 g/mol
Exact Mass254.09
IUPAC Name3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1nsc(NCc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C9H14N6OS/c1-9(2,3)6-12-8(17-15-6)10-4-5-11-7(16)14-13-5/h4H2,1-3H3,(H,10,12,15)(H2,11,13,14,16)
InChIKeyYZQVXQZAZUGBJU-UHFFFAOYSA-N
XLogP0.86
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 166225917) is 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)c1nsc(NCc2n[nH]c(=O)[nH]2)n1.
What is the InChIKey of 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is YZQVXQZAZUGBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6OS/c1-9(2,3)6-12-8(17-15-6)10-4-5-11-7(16)14-13-5/h4H2,1-3H3,(H,10,12,15)(H2,11,13,14,16).
What are the key properties of 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 254.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166225917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).