N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine

C14H17N5S — CID 66193350

IUPACN-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2nc3ccccc3s2)nn1
InChIInChI=1S/C14H17N5S/c1-2-7-15-8-11-9-19(18-17-11)10-14-16-12-5-3-4-6-13(12)20-14/h3-6,9,15H,2,7-8,10H2,1H3
InChIKeyVOJINDFXEFHKBR-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.44
Rot. Bonds6

About N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66193350) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66193350
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC NameN-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2nc3ccccc3s2)nn1
InChIInChI=1S/C14H17N5S/c1-2-7-15-8-11-9-19(18-17-11)10-14-16-12-5-3-4-6-13(12)20-14/h3-6,9,15H,2,7-8,10H2,1H3
InChIKeyVOJINDFXEFHKBR-UHFFFAOYSA-N
XLogP2.44
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-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

N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192578
methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574
N-[[1-(1,3-benzothiazol-2-ylmethyl)imidazol-4-yl]methyl]ethanamine
CID 106718699
N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192180
N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 104632133
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66191986
N-[[1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192964
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
N-[[1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193734
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
CID 104631235

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine (CID 66193350) is N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2nc3ccccc3s2)nn1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is VOJINDFXEFHKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-2-7-15-8-11-9-19(18-17-11)10-14-16-12-5-3-4-6-13(12)20-14/h3-6,9,15H,2,7-8,10H2,1H3.
What are the key properties of N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 287.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66193350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).