N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine

C48H60N12O6S2 — CID 158706479

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine (PubChem CID 158706479) has the molecular formula C48H60N12O6S2 and a molecular weight of 965.22 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine
• PubChem CID: 158706479
• Molecular Formula: C48H60N12O6S2
• Molecular Weight: 965.22 g/mol
• Exact Mass: 964.42
• IUPAC Name: N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine
• SMILES: COC1(c2cc(S(=O)(=O)c3nc(Nc4c5c(cc6c4CCC6)CCC5)n[nH]3)nn2C(C)C)COC1.COC1(c2cc(Sc3n[nH]c(Nc4c5c(cc6c4CCC6)CCC5)n3)nn2C(C)C)COC1
• InChI: InChI=1S/C24H30N6O4S.C24H30N6O2S/c1-14(2)30-19(24(33-3)12-34-13-24)11-20(29-30)35(31,32)23-26-22(27-28-23)25-21-17-8-4-6-15(17)10-16-7-5-9-18(16)21;1-14(2)30-19(24(31-3)12-32-13-24)11-20(29-30)33-23-26-22(27-28-23)25-21-17-8-4-6-15(17)10-16-7-5-9-18(16)21/h10-11,14H,4-9,12-13H2,1-3H3,(H2,25,26,27,28);10-11,14H,4-9,12-13H2,1-3H3,(H2,25,26,27,28)
• InChIKey: IIEFHZAOCGARAZ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 213.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.22
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-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)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine (CID 158706479) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-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)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-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)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine is COC1(c2cc(S(=O)(=O)c3nc(Nc4c5c(cc6c4CCC6)CCC5)n[nH]3)nn2C(C)C)COC1.COC1(c2cc(Sc3n[nH]c(Nc4c5c(cc6c4CCC6)CCC5)n3)nn2C(C)C)COC1.

What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine?

The InChIKey is IIEFHZAOCGARAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S.C24H30N6O2S/c1-14(2)30-19(24(33-3)12-34-13-24)11-20(29-30)35(31,32)23-26-22(27-28-23)25-21-17-8-4-6-15(17)10-16-7-5-9-18(16)21;1-14(2)30-19(24(31-3)12-32-13-24)11-20(29-30)33-23-26-22(27-28-23)25-21-17-8-4-6-15(17)10-16-7-5-9-18(16)21/h10-11,14H,4-9,12-13H2,1-3H3,(H2,25,26,27,28);10-11,14H,4-9,12-13H2,1-3H3,(H2,25,26,27,28).

What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine?

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine has a molecular weight of 965.22 g/mol, XLogP of 7.33, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 158706479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).