3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate

C15H22N6O4S — CID 162055077

IUPAC3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate
SMILESCCN(CCCOS(=O)(=O)OC)c1ccc(/N=N/c2ncn[nH]2)c(C)c1
InChIInChI=1S/C15H22N6O4S/c1-4-21(8-5-9-25-26(22,23)24-3)13-6-7-14(12(2)10-13)18-20-15-16-11-17-19-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,16,17,19)/b20-18+
InChIKeyYZBJYFULPDJOSE-CZIZESTLSA-N
MW382.45 g/mol
LogP2.65
Rot. Bonds10

About 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate

3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate (PubChem CID 162055077) has the molecular formula C15H22N6O4S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate.

Molecular Properties

Compound Name3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate
PubChem CID162055077
Molecular FormulaC15H22N6O4S
Molecular Weight382.45 g/mol
Exact Mass382.14
IUPAC Name3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate
SMILESCCN(CCCOS(=O)(=O)OC)c1ccc(/N=N/c2ncn[nH]2)c(C)c1
InChIInChI=1S/C15H22N6O4S/c1-4-21(8-5-9-25-26(22,23)24-3)13-6-7-14(12(2)10-13)18-20-15-16-11-17-19-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,16,17,19)/b20-18+
InChIKeyYZBJYFULPDJOSE-CZIZESTLSA-N
XLogP2.65
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate
CID 152909800
methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
CID 23382176
2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate
CID 160582178
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate
CID 163430492
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
CID 35206132
bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate
CID 90355378
4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate
CID 20846238
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
N-cyclohexyl-4-[4-[(3,5-dichlorophenyl)diazenyl]-N-ethyl-3-methylanilino]butanamide
CID 91742461
5-[[4-(dipropylamino)-2-methylphenyl]diazenyl]-3-ethylimidazole-4-carbonitrile
CID 20650631
benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate
CID 11970477

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate?
The IUPAC name of 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate (CID 162055077) is 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate.
What is the SMILES notation for 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate?
The canonical SMILES for 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate is CCN(CCCOS(=O)(=O)OC)c1ccc(/N=N/c2ncn[nH]2)c(C)c1.
What is the InChIKey of 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate?
The InChIKey is YZBJYFULPDJOSE-CZIZESTLSA-N. The full InChI is InChI=1S/C15H22N6O4S/c1-4-21(8-5-9-25-26(22,23)24-3)13-6-7-14(12(2)10-13)18-20-15-16-11-17-19-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,16,17,19)/b20-18+.
What are the key properties of 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate?
3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate has a molecular weight of 382.45 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate is sourced from PubChem (CID 162055077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).