2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione

C19H33N5OS — CID 78857776

IUPAC2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(N2CCC(C)CC2)n(CC2CCCO2)c1=S)C1CC1
InChIInChI=1S/C19H33N5OS/c1-3-21(16-6-7-16)14-24-19(26)23(13-17-5-4-12-25-17)18(20-24)22-10-8-15(2)9-11-22/h15-17H,3-14H2,1-2H3
InChIKeyRIMJBZAIVKHSFK-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.27
Rot. Bonds7

About 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione

2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 78857776) has the molecular formula C19H33N5OS and a molecular weight of 379.57 g/mol. Its IUPAC name is 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID78857776
Molecular FormulaC19H33N5OS
Molecular Weight379.57 g/mol
Exact Mass379.24
IUPAC Name2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(N2CCC(C)CC2)n(CC2CCCO2)c1=S)C1CC1
InChIInChI=1S/C19H33N5OS/c1-3-21(16-6-7-16)14-24-19(26)23(13-17-5-4-12-25-17)18(20-24)22-10-8-15(2)9-11-22/h15-17H,3-14H2,1-2H3
InChIKeyRIMJBZAIVKHSFK-UHFFFAOYSA-N
XLogP3.27
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione 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 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione (CID 78857776) is 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione is CCN(Cn1nc(N2CCC(C)CC2)n(CC2CCCO2)c1=S)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is RIMJBZAIVKHSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5OS/c1-3-21(16-6-7-16)14-24-19(26)23(13-17-5-4-12-25-17)18(20-24)22-10-8-15(2)9-11-22/h15-17H,3-14H2,1-2H3.
What are the key properties of 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione?
2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 379.57 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(ethyl)amino]methyl]-5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 78857776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).