2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione

C20H30N6OS — CID 22109136

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(N2CCOCC2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C20H30N6OS/c1-2-25-19(24-12-14-27-15-13-24)21-26(20(25)28)17-23-10-8-22(9-11-23)16-18-6-4-3-5-7-18/h3-7H,2,8-17H2,1H3
InChIKeySWARVDQNUXEORG-UHFFFAOYSA-N
MW402.57 g/mol
LogP2.05
Rot. Bonds6

About 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione

2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione (PubChem CID 22109136) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
PubChem CID22109136
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(N2CCOCC2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C20H30N6OS/c1-2-25-19(24-12-14-27-15-13-24)21-26(20(25)28)17-23-10-8-22(9-11-23)16-18-6-4-3-5-7-18/h3-7H,2,8-17H2,1H3
InChIKeySWARVDQNUXEORG-UHFFFAOYSA-N
XLogP2.05
TPSA41.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109137
4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 30140254
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
CID 31131872
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 9244494
5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 801272
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
CID 9193023
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 47089136
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 30743447

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione (CID 22109136) is 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione is CCn1c(N2CCOCC2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is SWARVDQNUXEORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-2-25-19(24-12-14-27-15-13-24)21-26(20(25)28)17-23-10-8-22(9-11-23)16-18-6-4-3-5-7-18/h3-7H,2,8-17H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione?
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 402.57 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 22109136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).