2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide

C19H18N6O2S — CID 51226896

IUPAC2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide
SMILESCn1c(=O)c2ccccc2n2c(CNc3ccccc3SCC(N)=O)nnc12
InChIInChI=1S/C19H18N6O2S/c1-24-18(27)12-6-2-4-8-14(12)25-17(22-23-19(24)25)10-21-13-7-3-5-9-15(13)28-11-16(20)26/h2-9,21H,10-11H2,1H3,(H2,20,26)
InChIKeyFKUAVEBCHKHNLV-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.77
Rot. Bonds6

About 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide

2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide (PubChem CID 51226896) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide
PubChem CID51226896
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide
SMILESCn1c(=O)c2ccccc2n2c(CNc3ccccc3SCC(N)=O)nnc12
InChIInChI=1S/C19H18N6O2S/c1-24-18(27)12-6-2-4-8-14(12)25-17(22-23-19(24)25)10-21-13-7-3-5-9-15(13)28-11-16(20)26/h2-9,21H,10-11H2,1H3,(H2,20,26)
InChIKeyFKUAVEBCHKHNLV-UHFFFAOYSA-N
XLogP1.77
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide with MolForge

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Related Compounds

methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate
CID 17447654
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[(4-ethylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17460472
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60609626
1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879806
1-[[4-(difluoromethoxy)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36586115
1-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30088915
4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31418027
4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224826
N-[4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]-2-morpholin-4-ylacetamide
CID 55511372
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061622

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide (CID 51226896) is 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide is Cn1c(=O)c2ccccc2n2c(CNc3ccccc3SCC(N)=O)nnc12.
What is the InChIKey of 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide?
The InChIKey is FKUAVEBCHKHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-24-18(27)12-6-2-4-8-14(12)25-17(22-23-19(24)25)10-21-13-7-3-5-9-15(13)28-11-16(20)26/h2-9,21H,10-11H2,1H3,(H2,20,26).
What are the key properties of 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide?
2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide has a molecular weight of 394.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 51226896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).