N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine

C14H17ClN4O — CID 65081489

IUPACN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine
SMILESClc1cccc(NC2CCCOCC2)c1-n1cncn1
InChIInChI=1S/C14H17ClN4O/c15-12-4-1-5-13(14(12)19-10-16-9-17-19)18-11-3-2-7-20-8-6-11/h1,4-5,9-11,18H,2-3,6-8H2
InChIKeyRXLAGBWXGULBDV-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.90
Rot. Bonds3

About N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine (PubChem CID 65081489) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine
PubChem CID65081489
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine
SMILESClc1cccc(NC2CCCOCC2)c1-n1cncn1
InChIInChI=1S/C14H17ClN4O/c15-12-4-1-5-13(14(12)19-10-16-9-17-19)18-11-3-2-7-20-8-6-11/h1,4-5,9-11,18H,2-3,6-8H2
InChIKeyRXLAGBWXGULBDV-UHFFFAOYSA-N
XLogP2.90
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-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 N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine?
The IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine (CID 65081489) is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine.
What is the SMILES notation for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine?
The canonical SMILES for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine is Clc1cccc(NC2CCCOCC2)c1-n1cncn1.
What is the InChIKey of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine?
The InChIKey is RXLAGBWXGULBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-12-4-1-5-13(14(12)19-10-16-9-17-19)18-11-3-2-7-20-8-6-11/h1,4-5,9-11,18H,2-3,6-8H2.
What are the key properties of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine?
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine has a molecular weight of 292.77 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine is sourced from PubChem (CID 65081489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).