2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine

C19H14N6 — CID 20626280

IUPAC2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine
SMILESC#Cc1ccc(-c2nc(Nc3n[nH]c(C)n3)c3ccccc3n2)cc1
InChIInChI=1S/C19H14N6/c1-3-13-8-10-14(11-9-13)17-21-16-7-5-4-6-15(16)18(22-17)23-19-20-12(2)24-25-19/h1,4-11H,2H3,(H2,20,21,22,23,24,25)
InChIKeyYHANHDRYNQELGG-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine

2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine (PubChem CID 20626280) has the molecular formula C19H14N6 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine
PubChem CID20626280
Molecular FormulaC19H14N6
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC Name2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine
SMILESC#Cc1ccc(-c2nc(Nc3n[nH]c(C)n3)c3ccccc3n2)cc1
InChIInChI=1S/C19H14N6/c1-3-13-8-10-14(11-9-13)17-21-16-7-5-4-6-15(16)18(22-17)23-19-20-12(2)24-25-19/h1,4-11H,2H3,(H2,20,21,22,23,24,25)
InChIKeyYHANHDRYNQELGG-UHFFFAOYSA-N
XLogP3.45
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine?
The IUPAC name of 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine (CID 20626280) is 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine is C#Cc1ccc(-c2nc(Nc3n[nH]c(C)n3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine?
The InChIKey is YHANHDRYNQELGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6/c1-3-13-8-10-14(11-9-13)17-21-16-7-5-4-6-15(16)18(22-17)23-19-20-12(2)24-25-19/h1,4-11H,2H3,(H2,20,21,22,23,24,25).
What are the key properties of 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine?
2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine has a molecular weight of 326.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 20626280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).