4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide

C18H18N4O2S — CID 72927937

IUPAC4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1nc(-c2ccc(S(N)(=O)=O)cc2)n(C2Cc3ccccc3C2)n1
InChIInChI=1S/C18H18N4O2S/c1-12-20-18(13-6-8-17(9-7-13)25(19,23)24)22(21-12)16-10-14-4-2-3-5-15(14)11-16/h2-9,16H,10-11H2,1H3,(H2,19,23,24)
InChIKeyDOPQMXLMZAEDHH-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.24
Rot. Bonds3

About 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide

4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 72927937) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID72927937
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1nc(-c2ccc(S(N)(=O)=O)cc2)n(C2Cc3ccccc3C2)n1
InChIInChI=1S/C18H18N4O2S/c1-12-20-18(13-6-8-17(9-7-13)25(19,23)24)22(21-12)16-10-14-4-2-3-5-15(14)11-16/h2-9,16H,10-11H2,1H3,(H2,19,23,24)
InChIKeyDOPQMXLMZAEDHH-UHFFFAOYSA-N
XLogP2.24
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide (CID 72927937) is 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide is Cc1nc(-c2ccc(S(N)(=O)=O)cc2)n(C2Cc3ccccc3C2)n1.
What is the InChIKey of 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is DOPQMXLMZAEDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-20-18(13-6-8-17(9-7-13)25(19,23)24)22(21-12)16-10-14-4-2-3-5-15(14)11-16/h2-9,16H,10-11H2,1H3,(H2,19,23,24).
What are the key properties of 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide?
4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 354.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 72927937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).