1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H20N6OS — CID 18139104

IUPAC1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(C)c(-n2ccnc2SCc2nnc3n(C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C22H20N6OS/c1-14-8-9-15(2)18(12-14)27-11-10-23-22(27)30-13-19-24-25-21-26(3)20(29)16-6-4-5-7-17(16)28(19)21/h4-12H,13H2,1-3H3
InChIKeyPPVXAHJABPYQQJ-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.68
Rot. Bonds4

About 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 18139104) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID18139104
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(C)c(-n2ccnc2SCc2nnc3n(C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C22H20N6OS/c1-14-8-9-15(2)18(12-14)27-11-10-23-22(27)30-13-19-24-25-21-26(3)20(29)16-6-4-5-7-17(16)28(19)21/h4-12H,13H2,1-3H3
InChIKeyPPVXAHJABPYQQJ-UHFFFAOYSA-N
XLogP3.68
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 18139104) is 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(C)c(-n2ccnc2SCc2nnc3n(C)c(=O)c4ccccc4n23)c1.
What is the InChIKey of 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PPVXAHJABPYQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-14-8-9-15(2)18(12-14)27-11-10-23-22(27)30-13-19-24-25-21-26(3)20(29)16-6-4-5-7-17(16)28(19)21/h4-12H,13H2,1-3H3.
What are the key properties of 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 416.51 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 18139104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).