4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one

C6H8N4O — CID 76763308

IUPAC4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one
SMILESCC(=O)C=CNc1ncn[nH]1
InChIInChI=1S/C6H8N4O/c1-5(11)2-3-7-6-8-4-9-10-6/h2-4H,1H3,(H2,7,8,9,10)
InChIKeyIPKUBQJUOORZFU-UHFFFAOYSA-N
MW152.16 g/mol
LogP0.32
Rot. Bonds3

About 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one

4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one (PubChem CID 76763308) has the molecular formula C6H8N4O and a molecular weight of 152.16 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one
PubChem CID76763308
Molecular FormulaC6H8N4O
Molecular Weight152.16 g/mol
Exact Mass152.07
IUPAC Name4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one
SMILESCC(=O)C=CNc1ncn[nH]1
InChIInChI=1S/C6H8N4O/c1-5(11)2-3-7-6-8-4-9-10-6/h2-4H,1H3,(H2,7,8,9,10)
InChIKeyIPKUBQJUOORZFU-UHFFFAOYSA-N
XLogP0.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one (CID 76763308) is 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one is CC(=O)C=CNc1ncn[nH]1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one?
The InChIKey is IPKUBQJUOORZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O/c1-5(11)2-3-7-6-8-4-9-10-6/h2-4H,1H3,(H2,7,8,9,10).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one?
4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one has a molecular weight of 152.16 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one is sourced from PubChem (CID 76763308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).