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

C18H18N6S — CID 44608608

IUPAC5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3nc(-c4ccccc4)cn3C)nc2n1
InChIInChI=1S/C18H18N6S/c1-12-9-13(2)24-17(19-12)21-18(22-24)25-11-16-20-15(10-23(16)3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyNYJIFYXUGXQBGB-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.43
Rot. Bonds4

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

5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 44608608) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID44608608
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3nc(-c4ccccc4)cn3C)nc2n1
InChIInChI=1S/C18H18N6S/c1-12-9-13(2)24-17(19-12)21-18(22-24)25-11-16-20-15(10-23(16)3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyNYJIFYXUGXQBGB-UHFFFAOYSA-N
XLogP3.43
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 44608608) is 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3nc(-c4ccccc4)cn3C)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NYJIFYXUGXQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c1-12-9-13(2)24-17(19-12)21-18(22-24)25-11-16-20-15(10-23(16)3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3.
What are the key properties of 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 350.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 44608608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).