N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide

C23H25N5OS — CID 50814897

IUPACN-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
SMILESCCCCN(C)C(=O)CSc1nnc2c3ccccc3nc(-c3cccc(C)c3)n12
InChIInChI=1S/C23H25N5OS/c1-4-5-13-27(3)20(29)15-30-23-26-25-22-18-11-6-7-12-19(18)24-21(28(22)23)17-10-8-9-16(2)14-17/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyCVTHMDBIJLCKAD-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.60
Rot. Bonds7

About N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide

N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide (PubChem CID 50814897) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
PubChem CID50814897
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
SMILESCCCCN(C)C(=O)CSc1nnc2c3ccccc3nc(-c3cccc(C)c3)n12
InChIInChI=1S/C23H25N5OS/c1-4-5-13-27(3)20(29)15-30-23-26-25-22-18-11-6-7-12-19(18)24-21(28(22)23)17-10-8-9-16(2)14-17/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyCVTHMDBIJLCKAD-UHFFFAOYSA-N
XLogP4.60
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide (CID 50814897) is N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide is CCCCN(C)C(=O)CSc1nnc2c3ccccc3nc(-c3cccc(C)c3)n12.
What is the InChIKey of N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?
The InChIKey is CVTHMDBIJLCKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-4-5-13-27(3)20(29)15-30-23-26-25-22-18-11-6-7-12-19(18)24-21(28(22)23)17-10-8-9-16(2)14-17/h6-12,14H,4-5,13,15H2,1-3H3.
What are the key properties of N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?
N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50814897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).