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

C19H16N6O — CID 53246393

IUPAC7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C)nc2nc(C#Cc3nc(-c4ccccc4)cn3C)nn12
InChIInChI=1S/C19H16N6O/c1-13-11-18(26-3)25-19(20-13)22-16(23-25)9-10-17-21-15(12-24(17)2)14-7-5-4-6-8-14/h4-8,11-12H,1-3H3
InChIKeyJPPODSQCDZZQRF-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.24
Rot. Bonds2

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

7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 53246393) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID53246393
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C)nc2nc(C#Cc3nc(-c4ccccc4)cn3C)nn12
InChIInChI=1S/C19H16N6O/c1-13-11-18(26-3)25-19(20-13)22-16(23-25)9-10-17-21-15(12-24(17)2)14-7-5-4-6-8-14/h4-8,11-12H,1-3H3
InChIKeyJPPODSQCDZZQRF-UHFFFAOYSA-N
XLogP2.24
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
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 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 53246393) is 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(C)nc2nc(C#Cc3nc(-c4ccccc4)cn3C)nn12.
What is the InChIKey of 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JPPODSQCDZZQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c1-13-11-18(26-3)25-19(20-13)22-16(23-25)9-10-17-21-15(12-24(17)2)14-7-5-4-6-8-14/h4-8,11-12H,1-3H3.
What are the key properties of 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 344.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 53246393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).