N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine

C13H17ClN4 — CID 107205351

IUPACN-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine
SMILESCN(CCCCCCl)c1nnc2ccccc2n1
InChIInChI=1S/C13H17ClN4/c1-18(10-6-2-5-9-14)13-15-11-7-3-4-8-12(11)16-17-13/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyWLGDUVSVMYSPKY-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.87
Rot. Bonds6

About N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine

N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 107205351) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine
PubChem CID107205351
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC NameN-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine
SMILESCN(CCCCCCl)c1nnc2ccccc2n1
InChIInChI=1S/C13H17ClN4/c1-18(10-6-2-5-9-14)13-15-11-7-3-4-8-12(11)16-17-13/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyWLGDUVSVMYSPKY-UHFFFAOYSA-N
XLogP2.87
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-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-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine (CID 107205351) is N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine is CN(CCCCCCl)c1nnc2ccccc2n1.
What is the InChIKey of N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine?
The InChIKey is WLGDUVSVMYSPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-18(10-6-2-5-9-14)13-15-11-7-3-4-8-12(11)16-17-13/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine?
N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 264.76 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 107205351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).