5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide

C15H10N6O — CID 169403167

IUPAC5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(C#Cc2cncnc2)cc1
InChIInChI=1S/C15H10N6O/c16-15(22)14-13(19-21-20-14)12-5-3-10(4-6-12)1-2-11-7-17-9-18-8-11/h3-9H,(H2,16,22)(H,19,20,21)
InChIKeyKUDDZYPFMVHNKX-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.76
Rot. Bonds2

About 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide

5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169403167) has the molecular formula C15H10N6O and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide
PubChem CID169403167
Molecular FormulaC15H10N6O
Molecular Weight290.29 g/mol
Exact Mass290.09
IUPAC Name5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(C#Cc2cncnc2)cc1
InChIInChI=1S/C15H10N6O/c16-15(22)14-13(19-21-20-14)12-5-3-10(4-6-12)1-2-11-7-17-9-18-8-11/h3-9H,(H2,16,22)(H,19,20,21)
InChIKeyKUDDZYPFMVHNKX-UHFFFAOYSA-N
XLogP0.76
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-cyanophenyl)-2H-triazole-4-carboxamide
CID 169401962
5-[4-(methylcarbamoyl)phenyl]-2H-triazole-4-carboxamide
CID 169403054
5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
CID 169402171
5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404270
5-[4-(N-methylanilino)phenyl]-2H-triazole-4-carboxamide
CID 169402424
5-(3,5-dihydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402317
5-[4-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxamide
CID 169403301
5-[4-(pyrrolidine-1-carbonyl)phenyl]-2H-triazole-4-carboxamide
CID 169403975
5-(4-morpholin-4-ylphenyl)-2H-triazole-4-carboxamide
CID 169402181
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
CID 169404274
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046
5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide
CID 169404659

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide (CID 169403167) is 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1ccc(C#Cc2cncnc2)cc1.
What is the InChIKey of 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is KUDDZYPFMVHNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O/c16-15(22)14-13(19-21-20-14)12-5-3-10(4-6-12)1-2-11-7-17-9-18-8-11/h3-9H,(H2,16,22)(H,19,20,21).
What are the key properties of 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide?
5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 290.29 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).