2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine

C10H18N4S — CID 107132248

IUPAC2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCn1cnc(CCNCC2CCSC2)n1
InChIInChI=1S/C10H18N4S/c1-14-8-12-10(13-14)2-4-11-6-9-3-5-15-7-9/h8-9,11H,2-7H2,1H3
InChIKeyQMPPULIAMXQWBZ-UHFFFAOYSA-N
MW226.35 g/mol
LogP0.70
Rot. Bonds5

About 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine

2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 107132248) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID107132248
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCn1cnc(CCNCC2CCSC2)n1
InChIInChI=1S/C10H18N4S/c1-14-8-12-10(13-14)2-4-11-6-9-3-5-15-7-9/h8-9,11H,2-7H2,1H3
InChIKeyQMPPULIAMXQWBZ-UHFFFAOYSA-N
XLogP0.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine 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-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131138
4-[2-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107131937
N-cyclohexyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 80683107
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclooctanamine
CID 80681774
N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166795
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 107911766
2-(1-methylpiperidin-4-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132495
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
CID 103884514
2-(azetidin-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80683153
3-methyl-N-(thiolan-3-ylmethyl)butan-1-amine
CID 107131174
1-methyl-N-(thiolan-3-ylmethyl)pyrazole-3-carboxamide
CID 146126965

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine (CID 107132248) is 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine is Cn1cnc(CCNCC2CCSC2)n1.
What is the InChIKey of 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is QMPPULIAMXQWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-14-8-12-10(13-14)2-4-11-6-9-3-5-15-7-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine?
2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine has a molecular weight of 226.35 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 107132248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).