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

C21H24N6S — CID 44547962

IUPAC5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(CSc3nc(-c4ccccc4)cn3CC(C)C)nc2n1
InChIInChI=1S/C21H24N6S/c1-14(2)11-26-12-18(17-8-6-5-7-9-17)23-21(26)28-13-19-24-20-22-15(3)10-16(4)27(20)25-19/h5-10,12,14H,11,13H2,1-4H3
InChIKeyUABCWGIJDIMJJC-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.55
Rot. Bonds6

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

5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 44547962) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is 5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID44547962
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC Name5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(CSc3nc(-c4ccccc4)cn3CC(C)C)nc2n1
InChIInChI=1S/C21H24N6S/c1-14(2)11-26-12-18(17-8-6-5-7-9-17)23-21(26)28-13-19-24-20-22-15(3)10-16(4)27(20)25-19/h5-10,12,14H,11,13H2,1-4H3
InChIKeyUABCWGIJDIMJJC-UHFFFAOYSA-N
XLogP4.55
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.55
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-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 44547962) is 5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(CSc3nc(-c4ccccc4)cn3CC(C)C)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UABCWGIJDIMJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S/c1-14(2)11-26-12-18(17-8-6-5-7-9-17)23-21(26)28-13-19-24-20-22-15(3)10-16(4)27(20)25-19/h5-10,12,14H,11,13H2,1-4H3.
What are the key properties of 5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-[[1-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 392.53 g/mol, XLogP of 4.55, 6 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-(2-methylpropyl)-4-phenylimidazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 44547962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).