4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C21H18N6O5S — CID 25185711

IUPAC4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1
InChIInChI=1S/C21H18N6O5S/c1-31-15-9-7-14(8-10-15)27-18(20(30)32-25-27)17(28)12-33-21-24-23-16(19(29)26(21)22)11-13-5-3-2-4-6-13/h2-10H,11-12,22H2,1H3
InChIKeyKDEGATLFGWVJLZ-UHFFFAOYSA-N
MW466.48 g/mol
LogP0.26
Rot. Bonds8

About 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 25185711) has the molecular formula C21H18N6O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID25185711
Molecular FormulaC21H18N6O5S
Molecular Weight466.48 g/mol
Exact Mass466.11
IUPAC Name4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1
InChIInChI=1S/C21H18N6O5S/c1-31-15-9-7-14(8-10-15)27-18(20(30)32-25-27)17(28)12-33-21-24-23-16(19(29)26(21)22)11-13-5-3-2-4-6-13/h2-10H,11-12,22H2,1H3
InChIKeyKDEGATLFGWVJLZ-UHFFFAOYSA-N
XLogP0.26
TPSA153.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 25185711) is 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1.
What is the InChIKey of 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is KDEGATLFGWVJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O5S/c1-31-15-9-7-14(8-10-15)27-18(20(30)32-25-27)17(28)12-33-21-24-23-16(19(29)26(21)22)11-13-5-3-2-4-6-13/h2-10H,11-12,22H2,1H3.
What are the key properties of 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 466.48 g/mol, XLogP of 0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 25185711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).