4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione

C22H38N6OS — CID 78904637

IUPAC4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC1CCN(c2nn(CN3CCC(CN4CCOCC4)CC3)c(=S)n2C2CC2)CC1
InChIInChI=1S/C22H38N6OS/c1-18-4-10-26(11-5-18)21-23-27(22(30)28(21)20-2-3-20)17-25-8-6-19(7-9-25)16-24-12-14-29-15-13-24/h18-20H,2-17H2,1H3
InChIKeyNUEITFGWTRAXBK-UHFFFAOYSA-N
MW434.65 g/mol
LogP2.99
Rot. Bonds6

About 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione

4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 78904637) has the molecular formula C22H38N6OS and a molecular weight of 434.65 g/mol. Its IUPAC name is 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID78904637
Molecular FormulaC22H38N6OS
Molecular Weight434.65 g/mol
Exact Mass434.28
IUPAC Name4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC1CCN(c2nn(CN3CCC(CN4CCOCC4)CC3)c(=S)n2C2CC2)CC1
InChIInChI=1S/C22H38N6OS/c1-18-4-10-26(11-5-18)21-23-27(22(30)28(21)20-2-3-20)17-25-8-6-19(7-9-25)16-24-12-14-29-15-13-24/h18-20H,2-17H2,1H3
InChIKeyNUEITFGWTRAXBK-UHFFFAOYSA-N
XLogP2.99
TPSA41.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-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 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 78904637) is 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione is CC1CCN(c2nn(CN3CCC(CN4CCOCC4)CC3)c(=S)n2C2CC2)CC1.
What is the InChIKey of 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is NUEITFGWTRAXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6OS/c1-18-4-10-26(11-5-18)21-23-27(22(30)28(21)20-2-3-20)17-25-8-6-19(7-9-25)16-24-12-14-29-15-13-24/h18-20H,2-17H2,1H3.
What are the key properties of 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 434.65 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 78904637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).