1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

C14H24N4 — CID 71988904

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1nnc(CN2C(C)CC3CCCCC32)n1C
InChIInChI=1S/C14H24N4/c1-10-8-12-6-4-5-7-13(12)18(10)9-14-16-15-11(2)17(14)3/h10,12-13H,4-9H2,1-3H3
InChIKeyYFFQLJHWIKZASN-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.28
Rot. Bonds2

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 71988904) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID71988904
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1nnc(CN2C(C)CC3CCCCC32)n1C
InChIInChI=1S/C14H24N4/c1-10-8-12-6-4-5-7-13(12)18(10)9-14-16-15-11(2)17(14)3/h10,12-13H,4-9H2,1-3H3
InChIKeyYFFQLJHWIKZASN-UHFFFAOYSA-N
XLogP2.28
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 71988904) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is Cc1nnc(CN2C(C)CC3CCCCC32)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is YFFQLJHWIKZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-10-8-12-6-4-5-7-13(12)18(10)9-14-16-15-11(2)17(14)3/h10,12-13H,4-9H2,1-3H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 248.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 71988904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).