methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate

C21H21N5O3S — CID 55986340

IUPACmethyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)Cn1nc2n(C)c(=O)c3ccccc3n2c1=S
InChIInChI=1S/C21H21N5O3S/c1-23-19(28)16-10-6-7-11-17(16)26-20(23)22-25(21(26)30)14-24(13-18(27)29-2)12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKeyKCSXNLFEVWMXSH-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate

methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate (PubChem CID 55986340) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate
PubChem CID55986340
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Namemethyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)Cn1nc2n(C)c(=O)c3ccccc3n2c1=S
InChIInChI=1S/C21H21N5O3S/c1-23-19(28)16-10-6-7-11-17(16)26-20(23)22-25(21(26)30)14-24(13-18(27)29-2)12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKeyKCSXNLFEVWMXSH-UHFFFAOYSA-N
XLogP2.35
TPSA73.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate
CID 60579194
4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 46481974
1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27080848
1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18131514
methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate
CID 60579255
methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
CID 62012357
methyl 2-[benzyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]acetate
CID 60565095
2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17474756
methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate
CID 102044855
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate (CID 55986340) is methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate is COC(=O)CN(Cc1ccccc1)Cn1nc2n(C)c(=O)c3ccccc3n2c1=S.
What is the InChIKey of methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate?
The InChIKey is KCSXNLFEVWMXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-23-19(28)16-10-6-7-11-17(16)26-20(23)22-25(21(26)30)14-24(13-18(27)29-2)12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3.
What are the key properties of methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate?
methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate has a molecular weight of 423.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate is sourced from PubChem (CID 55986340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).