3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile

C22H17N7OS — CID 24619012

IUPAC3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nnc3n(C)c(=O)c4ccccc4n23)c1C#N
InChIInChI=1S/C22H17N7OS/c1-14-17(12-23)19(29(26-14)15-8-4-3-5-9-15)13-31-22-25-24-21-27(2)20(30)16-10-6-7-11-18(16)28(21)22/h3-11H,13H2,1-2H3
InChIKeyVNIXSHLLJBRDGI-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.24
Rot. Bonds4

About 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile

3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 24619012) has the molecular formula C22H17N7OS and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID24619012
Molecular FormulaC22H17N7OS
Molecular Weight427.49 g/mol
Exact Mass427.12
IUPAC Name3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nnc3n(C)c(=O)c4ccccc4n23)c1C#N
InChIInChI=1S/C22H17N7OS/c1-14-17(12-23)19(29(26-14)15-8-4-3-5-9-15)13-31-22-25-24-21-27(2)20(30)16-10-6-7-11-18(16)28(21)22/h3-11H,13H2,1-2H3
InChIKeyVNIXSHLLJBRDGI-UHFFFAOYSA-N
XLogP3.24
TPSA93.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile (CID 24619012) is 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nnc3n(C)c(=O)c4ccccc4n23)c1C#N.
What is the InChIKey of 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is VNIXSHLLJBRDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7OS/c1-14-17(12-23)19(29(26-14)15-8-4-3-5-9-15)13-31-22-25-24-21-27(2)20(30)16-10-6-7-11-18(16)28(21)22/h3-11H,13H2,1-2H3.
What are the key properties of 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 427.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 24619012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).