4-(thiatriazol-5-ylamino)butan-2-one

C5H8N4OS — CID 117044483

IUPAC4-(thiatriazol-5-ylamino)butan-2-one
SMILESCC(=O)CCNc1nnns1
InChIInChI=1S/C5H8N4OS/c1-4(10)2-3-6-5-7-8-9-11-5/h2-3H2,1H3,(H,6,7,9)
InChIKeyZCJCXXAPCHHQQF-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.32
Rot. Bonds4

About 4-(thiatriazol-5-ylamino)butan-2-one

4-(thiatriazol-5-ylamino)butan-2-one (PubChem CID 117044483) has the molecular formula C5H8N4OS and a molecular weight of 172.21 g/mol. Its IUPAC name is 4-(thiatriazol-5-ylamino)butan-2-one.

Molecular Properties

Compound Name4-(thiatriazol-5-ylamino)butan-2-one
PubChem CID117044483
Molecular FormulaC5H8N4OS
Molecular Weight172.21 g/mol
Exact Mass172.04
IUPAC Name4-(thiatriazol-5-ylamino)butan-2-one
SMILESCC(=O)CCNc1nnns1
InChIInChI=1S/C5H8N4OS/c1-4(10)2-3-6-5-7-8-9-11-5/h2-3H2,1H3,(H,6,7,9)
InChIKeyZCJCXXAPCHHQQF-UHFFFAOYSA-N
XLogP0.32
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(thiatriazol-5-ylamino)butan-2-one?
The IUPAC name of 4-(thiatriazol-5-ylamino)butan-2-one (CID 117044483) is 4-(thiatriazol-5-ylamino)butan-2-one.
What is the SMILES notation for 4-(thiatriazol-5-ylamino)butan-2-one?
The canonical SMILES for 4-(thiatriazol-5-ylamino)butan-2-one is CC(=O)CCNc1nnns1.
What is the InChIKey of 4-(thiatriazol-5-ylamino)butan-2-one?
The InChIKey is ZCJCXXAPCHHQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS/c1-4(10)2-3-6-5-7-8-9-11-5/h2-3H2,1H3,(H,6,7,9).
What are the key properties of 4-(thiatriazol-5-ylamino)butan-2-one?
4-(thiatriazol-5-ylamino)butan-2-one has a molecular weight of 172.21 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiatriazol-5-ylamino)butan-2-one is sourced from PubChem (CID 117044483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).