6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine

C11H11ClN4O2 — CID 62756856

IUPAC6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCn1cc(CNc2cc3c(cc2Cl)OCO3)nn1
InChIInChI=1S/C11H11ClN4O2/c1-16-5-7(14-15-16)4-13-9-3-11-10(2-8(9)12)17-6-18-11/h2-3,5,13H,4,6H2,1H3
InChIKeyPDCITQOYJRWFFH-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.81
Rot. Bonds3

About 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine

6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 62756856) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID62756856
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCn1cc(CNc2cc3c(cc2Cl)OCO3)nn1
InChIInChI=1S/C11H11ClN4O2/c1-16-5-7(14-15-16)4-13-9-3-11-10(2-8(9)12)17-6-18-11/h2-3,5,13H,4,6H2,1H3
InChIKeyPDCITQOYJRWFFH-UHFFFAOYSA-N
XLogP1.81
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-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

2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol
CID 66270739
2-chloro-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 103865833
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685912
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82995174
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
N-[4-chloro-3-[(1-methyltriazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 62756131
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid
CID 104608322
6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103880772

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine (CID 62756856) is 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine is Cn1cc(CNc2cc3c(cc2Cl)OCO3)nn1.
What is the InChIKey of 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is PDCITQOYJRWFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-16-5-7(14-15-16)4-13-9-3-11-10(2-8(9)12)17-6-18-11/h2-3,5,13H,4,6H2,1H3.
What are the key properties of 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 266.69 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 62756856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).