1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine

C13H25N5 — CID 131902701

IUPAC1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCc1nc(CNC(C)CN2CCCCCC2)n[nH]1
InChIInChI=1S/C13H25N5/c1-11(10-18-7-5-3-4-6-8-18)14-9-13-15-12(2)16-17-13/h11,14H,3-10H2,1-2H3,(H,15,16,17)
InChIKeyXOWGHKPDGWPHSQ-UHFFFAOYSA-N
MW251.38 g/mol
LogP1.47
Rot. Bonds5

About 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine

1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine (PubChem CID 131902701) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine
PubChem CID131902701
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCc1nc(CNC(C)CN2CCCCCC2)n[nH]1
InChIInChI=1S/C13H25N5/c1-11(10-18-7-5-3-4-6-8-18)14-9-13-15-12(2)16-17-13/h11,14H,3-10H2,1-2H3,(H,15,16,17)
InChIKeyXOWGHKPDGWPHSQ-UHFFFAOYSA-N
XLogP1.47
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The IUPAC name of 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine (CID 131902701) is 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The canonical SMILES for 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine is Cc1nc(CNC(C)CN2CCCCCC2)n[nH]1.
What is the InChIKey of 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The InChIKey is XOWGHKPDGWPHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-11(10-18-7-5-3-4-6-8-18)14-9-13-15-12(2)16-17-13/h11,14H,3-10H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine?
1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine has a molecular weight of 251.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 131902701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).