5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine

C20H19FN4O2S — CID 162147472

IUPAC5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1ccc(F)cc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C20H19FN4O2S/c21-14-7-9-15(10-8-14)28(26,27)20-23-19(24-25-20)22-18-16-5-1-3-12(16)11-13-4-2-6-17(13)18/h7-11H,1-6H2,(H2,22,23,24,25)
InChIKeyZKTIFAXRVHBKDO-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.50
Rot. Bonds4

About 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine

5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 162147472) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID162147472
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1ccc(F)cc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C20H19FN4O2S/c21-14-7-9-15(10-8-14)28(26,27)20-23-19(24-25-20)22-18-16-5-1-3-12(16)11-13-4-2-6-17(13)18/h7-11H,1-6H2,(H2,22,23,24,25)
InChIKeyZKTIFAXRVHBKDO-UHFFFAOYSA-N
XLogP3.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine (CID 162147472) is 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine is O=S(=O)(c1ccc(F)cc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is ZKTIFAXRVHBKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-14-7-9-15(10-8-14)28(26,27)20-23-19(24-25-20)22-18-16-5-1-3-12(16)11-13-4-2-6-17(13)18/h7-11H,1-6H2,(H2,22,23,24,25).
What are the key properties of 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 398.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 162147472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).