4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione

C22H42N6OS — CID 78904636

IUPAC4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCCCCn1c(C(CC)N(C)C)nn(CN2CCC(CN3CCOCC3)CC2)c1=S
InChIInChI=1S/C22H42N6OS/c1-5-7-10-27-21(20(6-2)24(3)4)23-28(22(27)30)18-26-11-8-19(9-12-26)17-25-13-15-29-16-14-25/h19-20H,5-18H2,1-4H3
InChIKeyQQWJVXPBYQGXDN-UHFFFAOYSA-N
MW438.69 g/mol
LogP3.23
Rot. Bonds10

About 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione

4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 78904636) has the molecular formula C22H42N6OS and a molecular weight of 438.69 g/mol. Its IUPAC name is 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID78904636
Molecular FormulaC22H42N6OS
Molecular Weight438.69 g/mol
Exact Mass438.31
IUPAC Name4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCCCCn1c(C(CC)N(C)C)nn(CN2CCC(CN3CCOCC3)CC2)c1=S
InChIInChI=1S/C22H42N6OS/c1-5-7-10-27-21(20(6-2)24(3)4)23-28(22(27)30)18-26-11-8-19(9-12-26)17-25-13-15-29-16-14-25/h19-20H,5-18H2,1-4H3
InChIKeyQQWJVXPBYQGXDN-UHFFFAOYSA-N
XLogP3.23
TPSA41.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.69
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 78904636) is 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione is CCCCn1c(C(CC)N(C)C)nn(CN2CCC(CN3CCOCC3)CC2)c1=S.
What is the InChIKey of 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is QQWJVXPBYQGXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6OS/c1-5-7-10-27-21(20(6-2)24(3)4)23-28(22(27)30)18-26-11-8-19(9-12-26)17-25-13-15-29-16-14-25/h19-20H,5-18H2,1-4H3.
What are the key properties of 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 438.69 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-[1-(dimethylamino)propyl]-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 78904636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).