2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C9H8ClN5O4S — CID 60981877

IUPAC2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C9H8ClN5O4S/c10-7-3-6(15(16)17)1-2-8(7)20(18,19)13-4-9-11-5-12-14-9/h1-3,5,13H,4H2,(H,11,12,14)
InChIKeyNFFYQLPYRHCQIA-UHFFFAOYSA-N
MW317.71 g/mol
LogP0.84
Rot. Bonds5

About 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 60981877) has the molecular formula C9H8ClN5O4S and a molecular weight of 317.71 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID60981877
Molecular FormulaC9H8ClN5O4S
Molecular Weight317.71 g/mol
Exact Mass317.00
IUPAC Name2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C9H8ClN5O4S/c10-7-3-6(15(16)17)1-2-8(7)20(18,19)13-4-9-11-5-12-14-9/h1-3,5,13H,4H2,(H,11,12,14)
InChIKeyNFFYQLPYRHCQIA-UHFFFAOYSA-N
XLogP0.84
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 60981877) is 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is NFFYQLPYRHCQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O4S/c10-7-3-6(15(16)17)1-2-8(7)20(18,19)13-4-9-11-5-12-14-9/h1-3,5,13H,4H2,(H,11,12,14).
What are the key properties of 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 317.71 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60981877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).