[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea

C12H15N7O3S — CID 162672405

IUPAC[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C12H15N7O3S/c1-7(15-17-12(13)20)11-8(2)19(18-16-11)9-3-5-10(6-4-9)23(14,21)22/h3-6H,1-2H3,(H3,13,17,20)(H2,14,21,22)/b15-7+
InChIKeyAODKDQVAHNORKL-VIZOYTHASA-N
MW337.37 g/mol
LogP-0.38
Rot. Bonds4

About [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea

[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea (PubChem CID 162672405) has the molecular formula C12H15N7O3S and a molecular weight of 337.37 g/mol. Its IUPAC name is [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea
PubChem CID162672405
Molecular FormulaC12H15N7O3S
Molecular Weight337.37 g/mol
Exact Mass337.10
IUPAC Name[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C12H15N7O3S/c1-7(15-17-12(13)20)11-8(2)19(18-16-11)9-3-5-10(6-4-9)23(14,21)22/h3-6H,1-2H3,(H3,13,17,20)(H2,14,21,22)/b15-7+
InChIKeyAODKDQVAHNORKL-VIZOYTHASA-N
XLogP-0.38
TPSA158.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea?
The IUPAC name of [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea (CID 162672405) is [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea.
What is the SMILES notation for [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea?
The canonical SMILES for [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea is C/C(=N\NC(N)=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea?
The InChIKey is AODKDQVAHNORKL-VIZOYTHASA-N. The full InChI is InChI=1S/C12H15N7O3S/c1-7(15-17-12(13)20)11-8(2)19(18-16-11)9-3-5-10(6-4-9)23(14,21)22/h3-6H,1-2H3,(H3,13,17,20)(H2,14,21,22)/b15-7+.
What are the key properties of [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea?
[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea has a molecular weight of 337.37 g/mol, XLogP of -0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea is sourced from PubChem (CID 162672405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).