4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide

C12H15N5O4S2 — CID 4875559

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1nnc(Sc2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])n1C
InChIInChI=1S/C12H15N5O4S2/c1-8-13-14-12(16(8)4)22-11-6-5-9(7-10(11)17(18)19)23(20,21)15(2)3/h5-7H,1-4H3
InChIKeyFUJKIPJZOZWWLQ-UHFFFAOYSA-N
MW357.42 g/mol
LogP1.43
Rot. Bonds5

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 4875559) has the molecular formula C12H15N5O4S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide
PubChem CID4875559
Molecular FormulaC12H15N5O4S2
Molecular Weight357.42 g/mol
Exact Mass357.06
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1nnc(Sc2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])n1C
InChIInChI=1S/C12H15N5O4S2/c1-8-13-14-12(16(8)4)22-11-6-5-9(7-10(11)17(18)19)23(20,21)15(2)3/h5-7H,1-4H3
InChIKeyFUJKIPJZOZWWLQ-UHFFFAOYSA-N
XLogP1.43
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide (CID 4875559) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide is Cc1nnc(Sc2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is FUJKIPJZOZWWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4S2/c1-8-13-14-12(16(8)4)22-11-6-5-9(7-10(11)17(18)19)23(20,21)15(2)3/h5-7H,1-4H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 357.42 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4875559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).