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

C21H23N5O2S — CID 149273470

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(CCc1ccccn1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C21H23N5O2S/c27-29(28,12-10-16-7-1-2-11-22-16)21-24-20(25-26-21)23-19-17-8-3-5-14(17)13-15-6-4-9-18(15)19/h1-2,7,11,13H,3-6,8-10,12H2,(H2,23,24,25,26)
InChIKeyXRNMSECCHCNPKZ-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.94
Rot. Bonds6

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

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine (PubChem CID 149273470) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine
PubChem CID149273470
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(CCc1ccccn1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C21H23N5O2S/c27-29(28,12-10-16-7-1-2-11-22-16)21-24-20(25-26-21)23-19-17-8-3-5-14(17)13-15-6-4-9-18(15)19/h1-2,7,11,13H,3-6,8-10,12H2,(H2,23,24,25,26)
InChIKeyXRNMSECCHCNPKZ-UHFFFAOYSA-N
XLogP2.94
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine (CID 149273470) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-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-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine is O=S(=O)(CCc1ccccn1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is XRNMSECCHCNPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-29(28,12-10-16-7-1-2-11-22-16)21-24-20(25-26-21)23-19-17-8-3-5-14(17)13-15-6-4-9-18(15)19/h1-2,7,11,13H,3-6,8-10,12H2,(H2,23,24,25,26).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 409.52 g/mol, XLogP of 2.94, 6 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-(2-pyridin-2-ylethylsulfonyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 149273470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).