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

C21H18N6S — CID 54584475

IUPAC2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3nc(-c4ccccc4)cn3C)n2n1
InChIInChI=1S/C21H18N6S/c1-14-22-20-16-10-6-7-11-17(16)24-21(27(20)25-14)28-13-19-23-18(12-26(19)2)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3
InChIKeySDZHILUJVFJUDZ-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.28
Rot. Bonds4

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

2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 54584475) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID54584475
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC Name2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3nc(-c4ccccc4)cn3C)n2n1
InChIInChI=1S/C21H18N6S/c1-14-22-20-16-10-6-7-11-17(16)24-21(27(20)25-14)28-13-19-23-18(12-26(19)2)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3
InChIKeySDZHILUJVFJUDZ-UHFFFAOYSA-N
XLogP4.28
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 54584475) is 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3ccccc3nc(SCc3nc(-c4ccccc4)cn3C)n2n1.
What is the InChIKey of 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is SDZHILUJVFJUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S/c1-14-22-20-16-10-6-7-11-17(16)24-21(27(20)25-14)28-13-19-23-18(12-26(19)2)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3.
What are the key properties of 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 386.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 54584475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).