2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C16H28N4 — CID 66469543

IUPAC2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCC(C)Cc1nc(C2CCC3CCCCC3N2)n(C)n1
InChIInChI=1S/C16H28N4/c1-11(2)10-15-18-16(20(3)19-15)14-9-8-12-6-4-5-7-13(12)17-14/h11-14,17H,4-10H2,1-3H3
InChIKeyXHDKUCHOLHFWGS-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.00
Rot. Bonds3

About 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 66469543) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID66469543
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCC(C)Cc1nc(C2CCC3CCCCC3N2)n(C)n1
InChIInChI=1S/C16H28N4/c1-11(2)10-15-18-16(20(3)19-15)14-9-8-12-6-4-5-7-13(12)17-14/h11-14,17H,4-10H2,1-3H3
InChIKeyXHDKUCHOLHFWGS-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 66469543) is 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is CC(C)Cc1nc(C2CCC3CCCCC3N2)n(C)n1.
What is the InChIKey of 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is XHDKUCHOLHFWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-11(2)10-15-18-16(20(3)19-15)14-9-8-12-6-4-5-7-13(12)17-14/h11-14,17H,4-10H2,1-3H3.
What are the key properties of 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 276.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 66469543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).