3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide

C17H20ClN5O3S — CID 21324229

IUPAC3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide
SMILESC=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)N(CC)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN5O3S/c1-4-11-21(12-5-2)17(24)22-13-19-16(20-22)27(25,26)23(6-3)15-9-7-14(18)8-10-15/h4-5,7-10,13H,1-2,6,11-12H2,3H3
InChIKeyHWTQFQZNHVNRIU-UHFFFAOYSA-N
MW409.90 g/mol
LogP2.79
Rot. Bonds8

About 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide

3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide (PubChem CID 21324229) has the molecular formula C17H20ClN5O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide
PubChem CID21324229
Molecular FormulaC17H20ClN5O3S
Molecular Weight409.90 g/mol
Exact Mass409.10
IUPAC Name3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide
SMILESC=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)N(CC)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN5O3S/c1-4-11-21(12-5-2)17(24)22-13-19-16(20-22)27(25,26)23(6-3)15-9-7-14(18)8-10-15/h4-5,7-10,13H,1-2,6,11-12H2,3H3
InChIKeyHWTQFQZNHVNRIU-UHFFFAOYSA-N
XLogP2.79
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide (CID 21324229) is 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide is C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)N(CC)c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide?
The InChIKey is HWTQFQZNHVNRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S/c1-4-11-21(12-5-2)17(24)22-13-19-16(20-22)27(25,26)23(6-3)15-9-7-14(18)8-10-15/h4-5,7-10,13H,1-2,6,11-12H2,3H3.
What are the key properties of 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide?
3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-ethylsulfamoyl]-N,N-bis(prop-2-enyl)-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 21324229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).