5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine

C22H19N5O2S — CID 149464581

IUPAC5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1ccccc1)c1nc(Nc2c(-c3ccncc3)ccc3c2CCC3)n[nH]1
InChIInChI=1S/C22H19N5O2S/c28-30(29,17-6-2-1-3-7-17)22-25-21(26-27-22)24-20-18-8-4-5-15(18)9-10-19(20)16-11-13-23-14-12-16/h1-3,6-7,9-14H,4-5,8H2,(H2,24,25,26,27)
InChIKeyZAEFSSGOUBIXKK-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.93
Rot. Bonds5

About 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine

5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 149464581) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID149464581
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1ccccc1)c1nc(Nc2c(-c3ccncc3)ccc3c2CCC3)n[nH]1
InChIInChI=1S/C22H19N5O2S/c28-30(29,17-6-2-1-3-7-17)22-25-21(26-27-22)24-20-18-8-4-5-15(18)9-10-19(20)16-11-13-23-14-12-16/h1-3,6-7,9-14H,4-5,8H2,(H2,24,25,26,27)
InChIKeyZAEFSSGOUBIXKK-UHFFFAOYSA-N
XLogP3.93
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine (CID 149464581) is 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine is O=S(=O)(c1ccccc1)c1nc(Nc2c(-c3ccncc3)ccc3c2CCC3)n[nH]1.
What is the InChIKey of 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is ZAEFSSGOUBIXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-30(29,17-6-2-1-3-7-17)22-25-21(26-27-22)24-20-18-8-4-5-15(18)9-10-19(20)16-11-13-23-14-12-16/h1-3,6-7,9-14H,4-5,8H2,(H2,24,25,26,27).
What are the key properties of 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine?
5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 417.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 149464581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).