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

C22H24N6O2S — CID 147748291

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC(c2ccccn2)C1
InChIInChI=1S/C22H24N6O2S/c29-31(30,28-12-16(13-28)19-9-1-2-10-23-19)22-25-21(26-27-22)24-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h1-2,9-11,16H,3-8,12-13H2,(H2,24,25,26,27)
InChIKeyHBRYVWJPBISDLW-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.71
Rot. Bonds5

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

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine (PubChem CID 147748291) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine
PubChem CID147748291
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC(c2ccccn2)C1
InChIInChI=1S/C22H24N6O2S/c29-31(30,28-12-16(13-28)19-9-1-2-10-23-19)22-25-21(26-27-22)24-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h1-2,9-11,16H,3-8,12-13H2,(H2,24,25,26,27)
InChIKeyHBRYVWJPBISDLW-UHFFFAOYSA-N
XLogP2.71
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine (CID 147748291) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine is O=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC(c2ccccn2)C1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine?
The InChIKey is HBRYVWJPBISDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c29-31(30,28-12-16(13-28)19-9-1-2-10-23-19)22-25-21(26-27-22)24-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h1-2,9-11,16H,3-8,12-13H2,(H2,24,25,26,27).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine has a molecular weight of 436.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(3-pyridin-2-ylazetidin-1-yl)sulfonyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 147748291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).