N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine

C13H15ClN4 — CID 114146607

IUPACN-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine
SMILESClC1CCC(CNc2nnc3ccccc3n2)C1
InChIInChI=1S/C13H15ClN4/c14-10-6-5-9(7-10)8-15-13-16-11-3-1-2-4-12(11)17-18-13/h1-4,9-10H,5-8H2,(H,15,16,18)
InChIKeyJYFXVPGNSUEKIE-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.84
Rot. Bonds3

About N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine

N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine (PubChem CID 114146607) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine
PubChem CID114146607
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine
SMILESClC1CCC(CNc2nnc3ccccc3n2)C1
InChIInChI=1S/C13H15ClN4/c14-10-6-5-9(7-10)8-15-13-16-11-3-1-2-4-12(11)17-18-13/h1-4,9-10H,5-8H2,(H,15,16,18)
InChIKeyJYFXVPGNSUEKIE-UHFFFAOYSA-N
XLogP2.84
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-chlorocyclopentyl)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

Related Compounds

3-[(1,2,4-benzotriazin-3-ylamino)methyl]cyclohexan-1-ol
CID 106129278
N-[(3-chlorocyclopentyl)methyl]pyrimidin-2-amine
CID 106124303
N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine
CID 103204139
N-[(3-chlorocyclohexyl)methyl]quinoxalin-2-amine
CID 114146705
N-[(3-chlorocyclopentyl)methyl]-5-iodopyrimidin-2-amine
CID 106123816
5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 103203816
N-[(4-methylmorpholin-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204381
N-[(3-chlorocyclopentyl)methyl]-6-methylpyridazin-3-amine
CID 106124022
N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine
CID 103204756
5-tert-butyl-N-[(3-chlorocyclopentyl)methyl]pyridin-2-amine
CID 106123930
N-(1,2,4-benzotriazin-3-yl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 103204297
2-bromo-N-[(3-chlorocyclopentyl)methyl]benzenesulfonamide
CID 106135299

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine (CID 114146607) is N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine is ClC1CCC(CNc2nnc3ccccc3n2)C1.
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is JYFXVPGNSUEKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c14-10-6-5-9(7-10)8-15-13-16-11-3-1-2-4-12(11)17-18-13/h1-4,9-10H,5-8H2,(H,15,16,18).
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine?
N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 262.74 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 114146607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).