(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-phenylmethanone
CID 71253732
(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 71463332
[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 46269691
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 50751012
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4692933
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone
CID 46269681
3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile
CID 67449784
1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone
CID 753273
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 1084416
2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 82566784
[5-[(2-methoxyphenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]-phenylmethanone
CID 53491939
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122

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).