2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one

C8H10N4O — CID 130603465

IUPAC2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1cnn(C)n1
InChIInChI=1S/C8H10N4O/c1-3-4-6(9)8(13)7-5-10-12(2)11-7/h1,5-6H,4,9H2,2H3
InChIKeyPEVZOKGVDRMPTN-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.65
Rot. Bonds3

About 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one

2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one (PubChem CID 130603465) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one
PubChem CID130603465
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1cnn(C)n1
InChIInChI=1S/C8H10N4O/c1-3-4-6(9)8(13)7-5-10-12(2)11-7/h1,5-6H,4,9H2,2H3
InChIKeyPEVZOKGVDRMPTN-UHFFFAOYSA-N
XLogP-0.65
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one?
The IUPAC name of 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one (CID 130603465) is 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one?
The canonical SMILES for 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one is C#CCC(N)C(=O)c1cnn(C)n1.
What is the InChIKey of 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one?
The InChIKey is PEVZOKGVDRMPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-3-4-6(9)8(13)7-5-10-12(2)11-7/h1,5-6H,4,9H2,2H3.
What are the key properties of 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one?
2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one has a molecular weight of 178.19 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one is sourced from PubChem (CID 130603465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).