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

C20H23N5S — CID 11595742

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2)[nH]n1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23N5S/c26-20-21-19(18-9-5-2-6-10-18)22-25(20)16-24-13-11-23(12-14-24)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,21,22,26)
InChIKeyUQADUNOSRZBPLX-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.38
Rot. Bonds5

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

2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione (PubChem CID 11595742) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
PubChem CID11595742
Molecular FormulaC20H23N5S
Molecular Weight365.51 g/mol
Exact Mass365.17
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2)[nH]n1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23N5S/c26-20-21-19(18-9-5-2-6-10-18)22-25(20)16-24-13-11-23(12-14-24)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,21,22,26)
InChIKeyUQADUNOSRZBPLX-UHFFFAOYSA-N
XLogP3.38
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 9332176
5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 17465259
5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 17460657
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325928
5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 7479951
4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 45028812
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663856
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
1-benzyl-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine
CID 19106707

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione (CID 11595742) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione is S=c1nc(-c2ccccc2)[nH]n1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione?
The InChIKey is UQADUNOSRZBPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5S/c26-20-21-19(18-9-5-2-6-10-18)22-25(20)16-24-13-11-23(12-14-24)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,21,22,26).
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione?
2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione has a molecular weight of 365.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 11595742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).