3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide

C20H22N6O2S — CID 147468254

IUPAC3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide
SMILESO=S(=O)(NCc1ccccn1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C20H22N6O2S/c27-29(28,22-12-15-7-1-2-10-21-15)20-24-19(25-26-20)23-18-16-8-3-5-13(16)11-14-6-4-9-17(14)18/h1-2,7,10-11,22H,3-6,8-9,12H2,(H2,23,24,25,26)
InChIKeyFBGHYPAJBPYJQI-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.40
Rot. Bonds6

About 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide (PubChem CID 147468254) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide
PubChem CID147468254
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide
SMILESO=S(=O)(NCc1ccccn1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C20H22N6O2S/c27-29(28,22-12-15-7-1-2-10-21-15)20-24-19(25-26-20)23-18-16-8-3-5-13(16)11-14-6-4-9-17(14)18/h1-2,7,10-11,22H,3-6,8-9,12H2,(H2,23,24,25,26)
InChIKeyFBGHYPAJBPYJQI-UHFFFAOYSA-N
XLogP2.40
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide (CID 147468254) is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide is O=S(=O)(NCc1ccccn1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1.
What is the InChIKey of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide?
The InChIKey is FBGHYPAJBPYJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c27-29(28,22-12-15-7-1-2-10-21-15)20-24-19(25-26-20)23-18-16-8-3-5-13(16)11-14-6-4-9-17(14)18/h1-2,7,10-11,22H,3-6,8-9,12H2,(H2,23,24,25,26).
What are the key properties of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide?
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide has a molecular weight of 410.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-sulfonamide is sourced from PubChem (CID 147468254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).