N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide

C15H12N4O4S — CID 166202904

IUPACN-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ncn[nH]2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N4O4S/c20-24(21,12-4-5-13-14(7-12)23-9-22-13)19-11-3-1-2-10(6-11)15-16-8-17-18-15/h1-8,19H,9H2,(H,16,17,18)
InChIKeyDVYBHCAFTWDCAB-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.00
Rot. Bonds4

About N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide

N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 166202904) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID166202904
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ncn[nH]2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N4O4S/c20-24(21,12-4-5-13-14(7-12)23-9-22-13)19-11-3-1-2-10(6-11)15-16-8-17-18-15/h1-8,19H,9H2,(H,16,17,18)
InChIKeyDVYBHCAFTWDCAB-UHFFFAOYSA-N
XLogP2.00
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-phenyl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110868216
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide
CID 139002124
N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 112985026
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704
N-(4-pyrazol-1-ylphenyl)-1,3-benzodioxole-5-sulfonamide
CID 110731351
N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113016293
N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide
CID 61003220
N-(2-methyl-3H-benzimidazol-5-yl)-1,3-benzodioxole-5-sulfonamide
CID 110724276
N-(1-methyl-2,3-dihydroindol-5-yl)-1,3-benzodioxole-5-sulfonamide
CID 110729382
N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide
CID 110732214

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide (CID 166202904) is N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide is O=S(=O)(Nc1cccc(-c2ncn[nH]2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is DVYBHCAFTWDCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c20-24(21,12-4-5-13-14(7-12)23-9-22-13)19-11-3-1-2-10(6-11)15-16-8-17-18-15/h1-8,19H,9H2,(H,16,17,18).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide?
N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 344.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 166202904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).