3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C21H27N5S+2 — CID 7125026

IUPAC3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CC[NH+]2CC[NH+](Cc3ccccc3)CC2)n1-c1ccccc1
InChIInChI=1S/C21H25N5S/c27-21-23-22-20(26(21)19-9-5-2-6-10-19)11-12-24-13-15-25(16-14-24)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,23,27)/p+2
InChIKeyGLEFOAXXAIODRL-UHFFFAOYSA-P
MW381.55 g/mol
LogP0.46
Rot. Bonds6

About 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 7125026) has the molecular formula C21H27N5S+2 and a molecular weight of 381.55 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID7125026
Molecular FormulaC21H27N5S+2
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CC[NH+]2CC[NH+](Cc3ccccc3)CC2)n1-c1ccccc1
InChIInChI=1S/C21H25N5S/c27-21-23-22-20(26(21)19-9-5-2-6-10-19)11-12-24-13-15-25(16-14-24)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,23,27)/p+2
InChIKeyGLEFOAXXAIODRL-UHFFFAOYSA-P
XLogP0.46
TPSA42.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372040
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982
2-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 4289931
4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372043
3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391444
3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11741851
3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 7125026) is 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CC[NH+]2CC[NH+](Cc3ccccc3)CC2)n1-c1ccccc1.
What is the InChIKey of 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GLEFOAXXAIODRL-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25N5S/c27-21-23-22-20(26(21)19-9-5-2-6-10-19)11-12-24-13-15-25(16-14-24)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,23,27)/p+2.
What are the key properties of 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 381.55 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7125026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).