3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride

C30H48N6S2 — CID 161228801

About 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride

3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride (PubChem CID 161228801) has the molecular formula C30H48N6S2 and a molecular weight of 557.90 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride.

Molecular Properties

• Compound Name: 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride
• PubChem CID: 161228801
• Molecular Formula: C30H48N6S2
• Molecular Weight: 557.90 g/mol
• Exact Mass: 557.34
• IUPAC Name: 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride
• SMILES: CCSc1nnc(C23CC4CC(CC(C4)C2)C3)n1CC.CCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S.[H][2H]
• InChI: InChI=1S/C16H25N3S.C14H21N3S.H2/c1-3-19-14(17-18-15(19)20-4-2)16-8-11-5-12(9-16)7-13(6-11)10-16;1-2-17-12(15-16-13(17)18)14-6-9-3-10(7-14)5-11(4-9)8-14;/h11-13H,3-10H2,1-2H3;9-11H,2-8H2,1H3,(H,16,18);1H/i;;1+1
• InChIKey: UYMBPAHELNCUGF-FCHARDOESA-N
• XLogP: 7.55
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.90
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride?

The IUPAC name of 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride (CID 161228801) is 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride.

What is the SMILES notation for 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride?

The canonical SMILES for 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride is CCSc1nnc(C23CC4CC(CC(C4)C2)C3)n1CC.CCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S.[H][2H].

What is the InChIKey of 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride?

The InChIKey is UYMBPAHELNCUGF-FCHARDOESA-N. The full InChI is InChI=1S/C16H25N3S.C14H21N3S.H2/c1-3-19-14(17-18-15(19)20-4-2)16-8-11-5-12(9-16)7-13(6-11)10-16;1-2-17-12(15-16-13(17)18)14-6-9-3-10(7-14)5-11(4-9)8-14;/h11-13H,3-10H2,1-2H3;9-11H,2-8H2,1H3,(H,16,18);1H/i;;1+1.

What are the key properties of 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride?

3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride has a molecular weight of 557.90 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride is sourced from PubChem (CID 161228801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).