1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine

C13H13ClN4S — CID 66216253

IUPAC1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2sc3ccccc3c2Cl)nn1
InChIInChI=1S/C13H13ClN4S/c1-15-6-9-7-18(17-16-9)8-12-13(14)10-4-2-3-5-11(10)19-12/h2-5,7,15H,6,8H2,1H3
InChIKeyHMZUKILJBMGSJK-UHFFFAOYSA-N
MW292.80 g/mol
LogP2.91
Rot. Bonds4

About 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine

1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 66216253) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine
PubChem CID66216253
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2sc3ccccc3c2Cl)nn1
InChIInChI=1S/C13H13ClN4S/c1-15-6-9-7-18(17-16-9)8-12-13(14)10-4-2-3-5-11(10)19-12/h2-5,7,15H,6,8H2,1H3
InChIKeyHMZUKILJBMGSJK-UHFFFAOYSA-N
XLogP2.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine 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 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine (CID 66216253) is 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(Cc2sc3ccccc3c2Cl)nn1.
What is the InChIKey of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is HMZUKILJBMGSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-15-6-9-7-18(17-16-9)8-12-13(14)10-4-2-3-5-11(10)19-12/h2-5,7,15H,6,8H2,1H3.
What are the key properties of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 292.80 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66216253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).