N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine

C17H23Cl2N5 — CID 76683875

IUPACN-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine
SMILESClc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl
InChIInChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-10-23-8-3-1-2-4-9-23/h5-6,11,13,20H,1-4,7-10,12H2
InChIKeyLOAJYSQBGQBDDR-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.92
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine

N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine (PubChem CID 76683875) has the molecular formula C17H23Cl2N5 and a molecular weight of 368.31 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine
PubChem CID76683875
Molecular FormulaC17H23Cl2N5
Molecular Weight368.31 g/mol
Exact Mass367.13
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine
SMILESClc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl
InChIInChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-10-23-8-3-1-2-4-9-23/h5-6,11,13,20H,1-4,7-10,12H2
InChIKeyLOAJYSQBGQBDDR-UHFFFAOYSA-N
XLogP3.92
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.92
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-[(3,4-dichlorophenyl)methyl]triazol-4-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine (CID 76683875) is N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine is Clc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine?
The InChIKey is LOAJYSQBGQBDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-10-23-8-3-1-2-4-9-23/h5-6,11,13,20H,1-4,7-10,12H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine?
N-[2-(azepan-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]triazol-4-amine has a molecular weight of 368.31 g/mol, XLogP of 3.92, 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-[(3,4-dichlorophenyl)methyl]triazol-4-amine is sourced from PubChem (CID 76683875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).