N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide

C19H19N5O5S — CID 90542733

IUPACN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
SMILESO=c1n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C19H19N5O5S/c25-19-22(21-18(14-6-7-14)23(19)15-4-2-1-3-5-15)13-12-20-30(28,29)17-10-8-16(9-11-17)24(26)27/h1-5,8-11,14,20H,6-7,12-13H2
InChIKeyBLSKOSCWBZFHHT-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.80
Rot. Bonds8

About N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide

N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 90542733) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID90542733
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
SMILESO=c1n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C19H19N5O5S/c25-19-22(21-18(14-6-7-14)23(19)15-4-2-1-3-5-15)13-12-20-30(28,29)17-10-8-16(9-11-17)24(26)27/h1-5,8-11,14,20H,6-7,12-13H2
InChIKeyBLSKOSCWBZFHHT-UHFFFAOYSA-N
XLogP1.80
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate
CID 71793767
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 90542479
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71793760
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(diethylsulfamoyl)benzamide
CID 90541993
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90542092
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793427
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 121077784
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-phenylbenzenesulfonamide
CID 122278224
4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277638
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 90542051

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide (CID 90542733) is N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide is O=c1n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(C2CC2)n1-c1ccccc1.
What is the InChIKey of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is BLSKOSCWBZFHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c25-19-22(21-18(14-6-7-14)23(19)15-4-2-1-3-5-15)13-12-20-30(28,29)17-10-8-16(9-11-17)24(26)27/h1-5,8-11,14,20H,6-7,12-13H2.
What are the key properties of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 429.46 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90542733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).