1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C13H16N4S — CID 79222628

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnnc1CNCC1Cc2ccccc2S1
InChIInChI=1S/C13H16N4S/c1-17-9-15-16-13(17)8-14-7-11-6-10-4-2-3-5-12(10)18-11/h2-5,9,11,14H,6-8H2,1H3
InChIKeyDYHYJCMOJJAOJQ-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.62
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 79222628) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID79222628
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnnc1CNCC1Cc2ccccc2S1
InChIInChI=1S/C13H16N4S/c1-17-9-15-16-13(17)8-14-7-11-6-10-4-2-3-5-12(10)18-11/h2-5,9,11,14H,6-8H2,1H3
InChIKeyDYHYJCMOJJAOJQ-UHFFFAOYSA-N
XLogP1.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine 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-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 79222628) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is Cn1cnnc1CNCC1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is DYHYJCMOJJAOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17-9-15-16-13(17)8-14-7-11-6-10-4-2-3-5-12(10)18-11/h2-5,9,11,14H,6-8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 260.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 79222628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).