2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

C24H24N6S — CID 3306127

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1ccc(CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)cc1
InChIInChI=1S/C24H24N6S/c1-16-8-10-19(11-9-16)15-31-24-25-21-7-5-4-6-20(21)23-26-22(28-30(23)24)12-13-29-18(3)14-17(2)27-29/h4-11,14H,12-13,15H2,1-3H3
InChIKeyJKKIZPXLDJCMDM-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.93
Rot. Bonds6

About 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 3306127) has the molecular formula C24H24N6S and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID3306127
Molecular FormulaC24H24N6S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1ccc(CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)cc1
InChIInChI=1S/C24H24N6S/c1-16-8-10-19(11-9-16)15-31-24-25-21-7-5-4-6-20(21)23-26-22(28-30(23)24)12-13-29-18(3)14-17(2)27-29/h4-11,14H,12-13,15H2,1-3H3
InChIKeyJKKIZPXLDJCMDM-UHFFFAOYSA-N
XLogP4.93
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 3306127) is 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is Cc1ccc(CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)cc1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is JKKIZPXLDJCMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6S/c1-16-8-10-19(11-9-16)15-31-24-25-21-7-5-4-6-20(21)23-26-22(28-30(23)24)12-13-29-18(3)14-17(2)27-29/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 428.57 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 3306127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).