5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

C22H20N6OS — CID 54580515

IUPAC5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCOc1ccc(-c2cn(C)c(CSc3nc4ccccc4c4nc(C)nn34)n2)cc1
InChIInChI=1S/C22H20N6OS/c1-14-23-21-17-6-4-5-7-18(17)25-22(28(21)26-14)30-13-20-24-19(12-27(20)2)15-8-10-16(29-3)11-9-15/h4-12H,13H2,1-3H3
InChIKeyLRXMTZJJWITRMA-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.29
Rot. Bonds5

About 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 54580515) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID54580515
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCOc1ccc(-c2cn(C)c(CSc3nc4ccccc4c4nc(C)nn34)n2)cc1
InChIInChI=1S/C22H20N6OS/c1-14-23-21-17-6-4-5-7-18(17)25-22(28(21)26-14)30-13-20-24-19(12-27(20)2)15-8-10-16(29-3)11-9-15/h4-12H,13H2,1-3H3
InChIKeyLRXMTZJJWITRMA-UHFFFAOYSA-N
XLogP4.29
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (CID 54580515) is 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is COc1ccc(-c2cn(C)c(CSc3nc4ccccc4c4nc(C)nn34)n2)cc1.
What is the InChIKey of 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is LRXMTZJJWITRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-14-23-21-17-6-4-5-7-18(17)25-22(28(21)26-14)30-13-20-24-19(12-27(20)2)15-8-10-16(29-3)11-9-15/h4-12H,13H2,1-3H3.
What are the key properties of 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 416.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 54580515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).