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

C5H5BrN6OS — CID 137274398

IUPAC3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2nnc(Br)s2)[nH]1
InChIInChI=1S/C5H5BrN6OS/c6-3-10-12-5(14-3)7-1-2-8-4(13)11-9-2/h1H2,(H,7,12)(H2,8,9,11,13)
InChIKeyVKIVEZPLBYDERQ-UHFFFAOYSA-N
MW277.11 g/mol
LogP0.32
Rot. Bonds3

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

3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137274398) has the molecular formula C5H5BrN6OS and a molecular weight of 277.11 g/mol. Its IUPAC name is 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137274398
Molecular FormulaC5H5BrN6OS
Molecular Weight277.11 g/mol
Exact Mass275.94
IUPAC Name3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2nnc(Br)s2)[nH]1
InChIInChI=1S/C5H5BrN6OS/c6-3-10-12-5(14-3)7-1-2-8-4(13)11-9-2/h1H2,(H,7,12)(H2,8,9,11,13)
InChIKeyVKIVEZPLBYDERQ-UHFFFAOYSA-N
XLogP0.32
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137274398) is 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CNc2nnc(Br)s2)[nH]1.
What is the InChIKey of 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VKIVEZPLBYDERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN6OS/c6-3-10-12-5(14-3)7-1-2-8-4(13)11-9-2/h1H2,(H,7,12)(H2,8,9,11,13).
What are the key properties of 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 277.11 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137274398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).