(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone

C16H11N5O — CID 71463340

IUPAC(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone
SMILESC#Cc1ccc(C(=O)n2nc(-c3ccncc3)nc2N)cc1
InChIInChI=1S/C16H11N5O/c1-2-11-3-5-13(6-4-11)15(22)21-16(17)19-14(20-21)12-7-9-18-10-8-12/h1,3-10H,(H2,17,19,20)
InChIKeyPCNLGNYESYOAJC-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.59
Rot. Bonds2

About (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone

(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone (PubChem CID 71463340) has the molecular formula C16H11N5O and a molecular weight of 289.30 g/mol. Its IUPAC name is (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone.

Molecular Properties

Compound Name(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone
PubChem CID71463340
Molecular FormulaC16H11N5O
Molecular Weight289.30 g/mol
Exact Mass289.10
IUPAC Name(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone
SMILESC#Cc1ccc(C(=O)n2nc(-c3ccncc3)nc2N)cc1
InChIInChI=1S/C16H11N5O/c1-2-11-3-5-13(6-4-11)15(22)21-16(17)19-14(20-21)12-7-9-18-10-8-12/h1,3-10H,(H2,17,19,20)
InChIKeyPCNLGNYESYOAJC-UHFFFAOYSA-N
XLogP1.59
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone?
The IUPAC name of (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone (CID 71463340) is (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone.
What is the SMILES notation for (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone?
The canonical SMILES for (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone is C#Cc1ccc(C(=O)n2nc(-c3ccncc3)nc2N)cc1.
What is the InChIKey of (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone?
The InChIKey is PCNLGNYESYOAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O/c1-2-11-3-5-13(6-4-11)15(22)21-16(17)19-14(20-21)12-7-9-18-10-8-12/h1,3-10H,(H2,17,19,20).
What are the key properties of (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone?
(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone has a molecular weight of 289.30 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone is sourced from PubChem (CID 71463340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).