3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole

C19H31N3 — CID 59656106

IUPAC3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole
SMILESCCCCCCn1c(C)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31N3/c1-3-4-5-6-7-22-14(2)20-21-18(22)19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,3-13H2,1-2H3
InChIKeyPXSCRGFNTIBIFB-UHFFFAOYSA-N
MW301.48 g/mol
LogP4.63
Rot. Bonds6

About 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole

3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole (PubChem CID 59656106) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole
PubChem CID59656106
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole
SMILESCCCCCCn1c(C)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31N3/c1-3-4-5-6-7-22-14(2)20-21-18(22)19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,3-13H2,1-2H3
InChIKeyPXSCRGFNTIBIFB-UHFFFAOYSA-N
XLogP4.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole (CID 59656106) is 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole is CCCCCCn1c(C)nnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole?
The InChIKey is PXSCRGFNTIBIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3/c1-3-4-5-6-7-22-14(2)20-21-18(22)19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,3-13H2,1-2H3.
What are the key properties of 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole?
3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole has a molecular weight of 301.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 59656106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).