N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine

C17H25N5 — CID 76683883

IUPACN-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine
SMILESc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1
InChIInChI=1S/C17H25N5/c1-2-7-12-21(11-6-1)13-10-18-17-15-22(20-19-17)14-16-8-4-3-5-9-16/h3-5,8-9,15,18H,1-2,6-7,10-14H2
InChIKeyYDFJNSOAHPJDRH-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.61
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine

N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine (PubChem CID 76683883) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine
PubChem CID76683883
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine
SMILESc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1
InChIInChI=1S/C17H25N5/c1-2-7-12-21(11-6-1)13-10-18-17-15-22(20-19-17)14-16-8-4-3-5-9-16/h3-5,8-9,15,18H,1-2,6-7,10-14H2
InChIKeyYDFJNSOAHPJDRH-UHFFFAOYSA-N
XLogP2.61
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine (CID 76683883) is N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine is c1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine?
The InChIKey is YDFJNSOAHPJDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-2-7-12-21(11-6-1)13-10-18-17-15-22(20-19-17)14-16-8-4-3-5-9-16/h3-5,8-9,15,18H,1-2,6-7,10-14H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine?
N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine has a molecular weight of 299.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-benzyltriazol-4-amine is sourced from PubChem (CID 76683883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).