6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C23H19N5O3S — CID 2108759

IUPAC6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H19N5O3S/c24-28-21(11-15-6-3-5-14-4-1-2-7-17(14)15)26-27-23(28)32-13-19(29)16-8-9-20-18(10-16)25-22(30)12-31-20/h1-10H,11-13,24H2,(H,25,30)
InChIKeyOSZMETHUIQDYIY-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.04
Rot. Bonds6

About 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2108759) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2108759
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H19N5O3S/c24-28-21(11-15-6-3-5-14-4-1-2-7-17(14)15)26-27-23(28)32-13-19(29)16-8-9-20-18(10-16)25-22(30)12-31-20/h1-10H,11-13,24H2,(H,25,30)
InChIKeyOSZMETHUIQDYIY-UHFFFAOYSA-N
XLogP3.04
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818
6-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4822893
6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 6487542
6-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2661098
6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817943
6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2127157
6-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 4826585
6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 2634224
6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7878668
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 2472712
6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 2108759) is 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OSZMETHUIQDYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c24-28-21(11-15-6-3-5-14-4-1-2-7-17(14)15)26-27-23(28)32-13-19(29)16-8-9-20-18(10-16)25-22(30)12-31-20/h1-10H,11-13,24H2,(H,25,30).
What are the key properties of 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 445.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2108759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).