6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H13F3N6OS — CID 30125345

IUPAC6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2nnc3n(C)c(=O)c4ccccc4n23)n1
InChIInChI=1S/C19H13F3N6OS/c1-10-7-13(19(20,21)22)12(8-23)16(24-10)30-9-15-25-26-18-27(2)17(29)11-5-3-4-6-14(11)28(15)18/h3-7H,9H2,1-2H3
InChIKeyGXLKMLFOSLCKPB-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.47
Rot. Bonds3

About 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 30125345) has the molecular formula C19H13F3N6OS and a molecular weight of 430.42 g/mol. Its IUPAC name is 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID30125345
Molecular FormulaC19H13F3N6OS
Molecular Weight430.42 g/mol
Exact Mass430.08
IUPAC Name6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2nnc3n(C)c(=O)c4ccccc4n23)n1
InChIInChI=1S/C19H13F3N6OS/c1-10-7-13(19(20,21)22)12(8-23)16(24-10)30-9-15-25-26-18-27(2)17(29)11-5-3-4-6-14(11)28(15)18/h3-7H,9H2,1-2H3
InChIKeyGXLKMLFOSLCKPB-UHFFFAOYSA-N
XLogP3.47
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 30125345) is 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCc2nnc3n(C)c(=O)c4ccccc4n23)n1.
What is the InChIKey of 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GXLKMLFOSLCKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6OS/c1-10-7-13(19(20,21)22)12(8-23)16(24-10)30-9-15-25-26-18-27(2)17(29)11-5-3-4-6-14(11)28(15)18/h3-7H,9H2,1-2H3.
What are the key properties of 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 430.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 30125345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).