N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide

C17H17N5O4S — CID 51031051

IUPACN-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ncn(CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C17H17N5O4S/c23-22(24)17-18-13-21(20-17)12-4-11-19-27(25,26)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h1-3,5-10,13,19H,4,11-12H2
InChIKeyQFIZUWGEHZEGQR-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.22
Rot. Bonds8

About N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide

N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide (PubChem CID 51031051) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide
PubChem CID51031051
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC NameN-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ncn(CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C17H17N5O4S/c23-22(24)17-18-13-21(20-17)12-4-11-19-27(25,26)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h1-3,5-10,13,19H,4,11-12H2
InChIKeyQFIZUWGEHZEGQR-UHFFFAOYSA-N
XLogP2.22
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide (CID 51031051) is N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide is O=[N+]([O-])c1ncn(CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide?
The InChIKey is QFIZUWGEHZEGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c23-22(24)17-18-13-21(20-17)12-4-11-19-27(25,26)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h1-3,5-10,13,19H,4,11-12H2.
What are the key properties of N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide?
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide has a molecular weight of 387.42 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 51031051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).