1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea

C16H16N8O4S — CID 155518138

IUPAC1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea
SMILESNc1nc(C(=O)NNC(=O)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16N8O4S/c17-15-20-13(14(25)21-22-16(26)19-10-4-2-1-3-5-10)23-24(15)11-6-8-12(9-7-11)29(18,27)28/h1-9H,(H,21,25)(H2,17,20,23)(H2,18,27,28)(H2,19,22,26)
InChIKeyCRMCREHLUPUQAV-UHFFFAOYSA-N
MW416.42 g/mol
LogP-0.04
Rot. Bonds4

About 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea

1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea (PubChem CID 155518138) has the molecular formula C16H16N8O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea
PubChem CID155518138
Molecular FormulaC16H16N8O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Name1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea
SMILESNc1nc(C(=O)NNC(=O)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16N8O4S/c17-15-20-13(14(25)21-22-16(26)19-10-4-2-1-3-5-10)23-24(15)11-6-8-12(9-7-11)29(18,27)28/h1-9H,(H,21,25)(H2,17,20,23)(H2,18,27,28)(H2,19,22,26)
InChIKeyCRMCREHLUPUQAV-UHFFFAOYSA-N
XLogP-0.04
TPSA187.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea?
The IUPAC name of 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea (CID 155518138) is 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea is Nc1nc(C(=O)NNC(=O)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea?
The InChIKey is CRMCREHLUPUQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O4S/c17-15-20-13(14(25)21-22-16(26)19-10-4-2-1-3-5-10)23-24(15)11-6-8-12(9-7-11)29(18,27)28/h1-9H,(H,21,25)(H2,17,20,23)(H2,18,27,28)(H2,19,22,26).
What are the key properties of 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea?
1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea has a molecular weight of 416.42 g/mol, XLogP of -0.04, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylurea is sourced from PubChem (CID 155518138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).