N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide

C15H14N4O3S2 — CID 1094878

IUPACN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1
InChIInChI=1S/C15H14N4O3S2/c1-10-2-5-12(6-3-10)24(21,22)19-11-4-7-13(20)14(8-11)23-15-16-9-17-18-15/h2-9,19-20H,1H3,(H,16,17,18)
InChIKeyANDITESYZDMDFP-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.77
Rot. Bonds5

About N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 1094878) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID1094878
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1
InChIInChI=1S/C15H14N4O3S2/c1-10-2-5-12(6-3-10)24(21,22)19-11-4-7-13(20)14(8-11)23-15-16-9-17-18-15/h2-9,19-20H,1H3,(H,16,17,18)
InChIKeyANDITESYZDMDFP-UHFFFAOYSA-N
XLogP2.77
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide (CID 1094878) is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1.
What is the InChIKey of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is ANDITESYZDMDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-10-2-5-12(6-3-10)24(21,22)19-11-4-7-13(20)14(8-11)23-15-16-9-17-18-15/h2-9,19-20H,1H3,(H,16,17,18).
What are the key properties of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 362.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1094878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).