1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane

C15H28N4 — CID 99830650

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane
SMILESCCC1(CC)CCCN(Cc2nnc(C)n2C)CC1
InChIInChI=1S/C15H28N4/c1-5-15(6-2)8-7-10-19(11-9-15)12-14-17-16-13(3)18(14)4/h5-12H2,1-4H3
InChIKeySGLOWFUMYBFVPA-UHFFFAOYSA-N
MW264.42 g/mol
LogP2.92
Rot. Bonds4

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane (PubChem CID 99830650) has the molecular formula C15H28N4 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane
PubChem CID99830650
Molecular FormulaC15H28N4
Molecular Weight264.42 g/mol
Exact Mass264.23
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane
SMILESCCC1(CC)CCCN(Cc2nnc(C)n2C)CC1
InChIInChI=1S/C15H28N4/c1-5-15(6-2)8-7-10-19(11-9-15)12-14-17-16-13(3)18(14)4/h5-12H2,1-4H3
InChIKeySGLOWFUMYBFVPA-UHFFFAOYSA-N
XLogP2.92
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 52.92
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]-4,4-diethylazepane?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane (CID 99830650) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane is CCC1(CC)CCCN(Cc2nnc(C)n2C)CC1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane?
The InChIKey is SGLOWFUMYBFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4/c1-5-15(6-2)8-7-10-19(11-9-15)12-14-17-16-13(3)18(14)4/h5-12H2,1-4H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane has a molecular weight of 264.42 g/mol, XLogP of 2.92, 4 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]-4,4-diethylazepane is sourced from PubChem (CID 99830650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).