4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide

C14H12ClN5O2S2 — CID 171358721

IUPAC4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESNc1cc(Cl)c(S(N)(=O)=O)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H12ClN5O2S2/c15-10-7-11(16)9(6-12(10)24(17,21)22)13-18-19-14(23)20(13)8-4-2-1-3-5-8/h1-7H,16H2,(H,19,23)(H2,17,21,22)
InChIKeyUWNRJCYSWJVJGS-UHFFFAOYSA-N
MW381.87 g/mol
LogP2.48
Rot. Bonds3

About 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide

4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 171358721) has the molecular formula C14H12ClN5O2S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID171358721
Molecular FormulaC14H12ClN5O2S2
Molecular Weight381.87 g/mol
Exact Mass381.01
IUPAC Name4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESNc1cc(Cl)c(S(N)(=O)=O)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H12ClN5O2S2/c15-10-7-11(16)9(6-12(10)24(17,21)22)13-18-19-14(23)20(13)8-4-2-1-3-5-8/h1-7H,16H2,(H,19,23)(H2,17,21,22)
InChIKeyUWNRJCYSWJVJGS-UHFFFAOYSA-N
XLogP2.48
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (CID 171358721) is 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is Nc1cc(Cl)c(S(N)(=O)=O)cc1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is UWNRJCYSWJVJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S2/c15-10-7-11(16)9(6-12(10)24(17,21)22)13-18-19-14(23)20(13)8-4-2-1-3-5-8/h1-7H,16H2,(H,19,23)(H2,17,21,22).
What are the key properties of 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 381.87 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 171358721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).