[5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol

C19H16N6O — CID 53246629

IUPAC[5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol
SMILESCc1cc(CO)n2nc(C#Cc3nc(-c4ccccc4)cn3C)nc2n1
InChIInChI=1S/C19H16N6O/c1-13-10-15(12-26)25-19(20-13)22-17(23-25)8-9-18-21-16(11-24(18)2)14-6-4-3-5-7-14/h3-7,10-11,26H,12H2,1-2H3
InChIKeyVMORMHFKYPROCO-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.73
Rot. Bonds2

About [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol

[5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol (PubChem CID 53246629) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol.

Molecular Properties

Compound Name[5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol
PubChem CID53246629
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name[5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol
SMILESCc1cc(CO)n2nc(C#Cc3nc(-c4ccccc4)cn3C)nc2n1
InChIInChI=1S/C19H16N6O/c1-13-10-15(12-26)25-19(20-13)22-17(23-25)8-9-18-21-16(11-24(18)2)14-6-4-3-5-7-14/h3-7,10-11,26H,12H2,1-2H3
InChIKeyVMORMHFKYPROCO-UHFFFAOYSA-N
XLogP1.73
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol?
The IUPAC name of [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol (CID 53246629) is [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol.
What is the SMILES notation for [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol?
The canonical SMILES for [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol is Cc1cc(CO)n2nc(C#Cc3nc(-c4ccccc4)cn3C)nc2n1.
What is the InChIKey of [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol?
The InChIKey is VMORMHFKYPROCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c1-13-10-15(12-26)25-19(20-13)22-17(23-25)8-9-18-21-16(11-24(18)2)14-6-4-3-5-7-14/h3-7,10-11,26H,12H2,1-2H3.
What are the key properties of [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol?
[5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol has a molecular weight of 344.38 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methanol is sourced from PubChem (CID 53246629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).