[3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate

C13H12N4O5S — CID 151059824

IUPAC[3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1cn2nc[nH]c(=O)c2n1
InChIInChI=1S/C13H12N4O5S/c1-21-11-5-8(22-23(2,19)20)3-4-9(11)10-6-17-12(16-10)13(18)14-7-15-17/h3-7H,1-2H3,(H,14,15,18)
InChIKeyMFXSZSJQBJGUII-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.43
Rot. Bonds4

About [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate

[3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate (PubChem CID 151059824) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate
PubChem CID151059824
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name[3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1cn2nc[nH]c(=O)c2n1
InChIInChI=1S/C13H12N4O5S/c1-21-11-5-8(22-23(2,19)20)3-4-9(11)10-6-17-12(16-10)13(18)14-7-15-17/h3-7H,1-2H3,(H,14,15,18)
InChIKeyMFXSZSJQBJGUII-UHFFFAOYSA-N
XLogP0.43
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate
CID 13392816
N-[4-(2,4-dioxo-1H-imidazo[2,1-f][1,2,4]triazin-6-yl)-3-methoxyphenyl]methanesulfonamide
CID 70460351
4-(2,4-dimethoxyphenyl)imidazole-1,2-diamine
CID 82290592
3-methoxy-N,N-dimethyl-4-(8-oxo-7H-imidazo[1,2-d][1,2,4]triazin-2-yl)benzenesulfonamide
CID 70459393
(4-methoxy-3-methylphenyl) methanesulfonate
CID 88542122
(3,4-difluoro-5-methoxyphenyl) methanesulfonate
CID 88541920
2-(2-methoxy-4-methylsulfinylphenyl)-7H-imidazo[1,2-d][1,2,4]triazin-8-one
CID 70460164
6-(2,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646364
[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23538895
8-amino-6-(2,4-dimethoxyphenyl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 155519148
[3-methoxy-4-(7-methyl-6-oxo-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate
CID 21272686
(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate
CID 135772775

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate?
The IUPAC name of [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate (CID 151059824) is [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate.
What is the SMILES notation for [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate?
The canonical SMILES for [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate is COc1cc(OS(C)(=O)=O)ccc1-c1cn2nc[nH]c(=O)c2n1.
What is the InChIKey of [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate?
The InChIKey is MFXSZSJQBJGUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-21-11-5-8(22-23(2,19)20)3-4-9(11)10-6-17-12(16-10)13(18)14-7-15-17/h3-7H,1-2H3,(H,14,15,18).
What are the key properties of [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate?
[3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate has a molecular weight of 336.33 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate is sourced from PubChem (CID 151059824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).