4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H29N5O2S — CID 2119832

IUPAC4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cc(C(=O)CSCc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c(C)n1C
InChIInChI=1S/C24H29N5O2S/c1-15(2)10-11-28-23(31)18-8-6-7-9-20(18)29-22(25-26-24(28)29)14-32-13-21(30)19-12-16(3)27(5)17(19)4/h6-9,12,15H,10-11,13-14H2,1-5H3
InChIKeyLCFXFLGMZNHERX-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.16
Rot. Bonds8

About 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2119832) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2119832
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cc(C(=O)CSCc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c(C)n1C
InChIInChI=1S/C24H29N5O2S/c1-15(2)10-11-28-23(31)18-8-6-7-9-20(18)29-22(25-26-24(28)29)14-32-13-21(30)19-12-16(3)27(5)17(19)4/h6-9,12,15H,10-11,13-14H2,1-5H3
InChIKeyLCFXFLGMZNHERX-UHFFFAOYSA-N
XLogP4.16
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2119832) is 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cc(C(=O)CSCc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c(C)n1C.
What is the InChIKey of 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is LCFXFLGMZNHERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-15(2)10-11-28-23(31)18-8-6-7-9-20(18)29-22(25-26-24(28)29)14-32-13-21(30)19-12-16(3)27(5)17(19)4/h6-9,12,15H,10-11,13-14H2,1-5H3.
What are the key properties of 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 451.60 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2119832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).