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

C19H16N6 — CID 53246163

IUPAC5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(C#Cc3nc(-c4ccccc4)cn3C)nc2n1
InChIInChI=1S/C19H16N6/c1-13-11-14(2)25-19(20-13)22-17(23-25)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,1-3H3
InChIKeyYMYARDBRXSNWKX-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.54
Rot. Bonds1

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

5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 53246163) has the molecular formula C19H16N6 and a molecular weight of 328.38 g/mol. Its IUPAC name is 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID53246163
Molecular FormulaC19H16N6
Molecular Weight328.38 g/mol
Exact Mass328.14
IUPAC Name5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(C#Cc3nc(-c4ccccc4)cn3C)nc2n1
InChIInChI=1S/C19H16N6/c1-13-11-14(2)25-19(20-13)22-17(23-25)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,1-3H3
InChIKeyYMYARDBRXSNWKX-UHFFFAOYSA-N
XLogP2.54
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 53246163) is 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(C#Cc3nc(-c4ccccc4)cn3C)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YMYARDBRXSNWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6/c1-13-11-14(2)25-19(20-13)22-17(23-25)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,1-3H3.
What are the key properties of 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 328.38 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 53246163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).