3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

C16H29N5O — CID 91763862

IUPAC3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(CN2CCCCCC2)nnc1C1CC(N)C1
InChIInChI=1S/C16H29N5O/c1-22-9-8-21-15(12-20-6-4-2-3-5-7-20)18-19-16(21)13-10-14(17)11-13/h13-14H,2-12,17H2,1H3
InChIKeyASUDCIRBLDVWOP-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.51
Rot. Bonds6

About 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91763862) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91763862
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(CN2CCCCCC2)nnc1C1CC(N)C1
InChIInChI=1S/C16H29N5O/c1-22-9-8-21-15(12-20-6-4-2-3-5-7-20)18-19-16(21)13-10-14(17)11-13/h13-14H,2-12,17H2,1H3
InChIKeyASUDCIRBLDVWOP-UHFFFAOYSA-N
XLogP1.51
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91763862) is 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCn1c(CN2CCCCCC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is ASUDCIRBLDVWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-22-9-8-21-15(12-20-6-4-2-3-5-7-20)18-19-16(21)13-10-14(17)11-13/h13-14H,2-12,17H2,1H3.
What are the key properties of 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91763862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).