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

C19H19N5O5S — CID 121077784

IUPACN-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESO=c1n(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc(-c2ccccc2)n1C1CC1
InChIInChI=1S/C19H19N5O5S/c25-19-22(21-18(23(19)15-9-10-15)14-5-2-1-3-6-14)12-11-20-30(28,29)17-8-4-7-16(13-17)24(26)27/h1-8,13,15,20H,9-12H2
InChIKeyFPWWDOWUCNWVRJ-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.93
Rot. Bonds8

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

N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 121077784) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID121077784
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESO=c1n(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc(-c2ccccc2)n1C1CC1
InChIInChI=1S/C19H19N5O5S/c25-19-22(21-18(23(19)15-9-10-15)14-5-2-1-3-6-14)12-11-20-30(28,29)17-8-4-7-16(13-17)24(26)27/h1-8,13,15,20H,9-12H2
InChIKeyFPWWDOWUCNWVRJ-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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

N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121077820
N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 72717207
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
CID 41241418
1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-phenylurea
CID 121078011
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
CID 90542733
3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
CID 90615719
4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 90542675
4-chloro-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 90542674
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
2,4-dichloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-methylbenzenesulfonamide
CID 121117938
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 18588329

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide (CID 121077784) is N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide is O=c1n(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc(-c2ccccc2)n1C1CC1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is FPWWDOWUCNWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c25-19-22(21-18(23(19)15-9-10-15)14-5-2-1-3-6-14)12-11-20-30(28,29)17-8-4-7-16(13-17)24(26)27/h1-8,13,15,20H,9-12H2.
What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide?
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 429.46 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121077784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).