3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one

C6H6N4O2 — CID 21022742

IUPAC3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one
SMILESCc1nc(C(=O)C#CNO)n[nH]1
InChIInChI=1S/C6H6N4O2/c1-4-8-6(10-9-4)5(11)2-3-7-12/h7,12H,1H3,(H,8,9,10)
InChIKeyCLFLAPCRRVHHDC-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.76
Rot. Bonds1

About 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one

3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one (PubChem CID 21022742) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one
PubChem CID21022742
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one
SMILESCc1nc(C(=O)C#CNO)n[nH]1
InChIInChI=1S/C6H6N4O2/c1-4-8-6(10-9-4)5(11)2-3-7-12/h7,12H,1H3,(H,8,9,10)
InChIKeyCLFLAPCRRVHHDC-UHFFFAOYSA-N
XLogP-0.76
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one?
The IUPAC name of 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one (CID 21022742) is 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one?
The canonical SMILES for 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one is Cc1nc(C(=O)C#CNO)n[nH]1.
What is the InChIKey of 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one?
The InChIKey is CLFLAPCRRVHHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-4-8-6(10-9-4)5(11)2-3-7-12/h7,12H,1H3,(H,8,9,10).
What are the key properties of 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one?
3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one has a molecular weight of 166.14 g/mol, XLogP of -0.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxyamino)-1-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-yn-1-one is sourced from PubChem (CID 21022742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).