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

C21H24ClN5S — CID 30743447

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2Cl)nn(CN2CCN(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C21H24ClN5S/c1-24-20(18-9-5-6-10-19(18)22)23-27(21(24)28)16-26-13-11-25(12-14-26)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyLNVGGGKUYKNAOB-UHFFFAOYSA-N
MW413.98 g/mol
LogP4.05
Rot. Bonds5

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

2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 30743447) has the molecular formula C21H24ClN5S and a molecular weight of 413.98 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID30743447
Molecular FormulaC21H24ClN5S
Molecular Weight413.98 g/mol
Exact Mass413.14
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2Cl)nn(CN2CCN(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C21H24ClN5S/c1-24-20(18-9-5-6-10-19(18)22)23-27(21(24)28)16-26-13-11-25(12-14-26)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyLNVGGGKUYKNAOB-UHFFFAOYSA-N
XLogP4.05
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.98
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55352019
5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 31133613
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390625
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 11925316
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 34508231
4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2119103
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
1-benzyl-4-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]piperazine
CID 17428992
5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 35946899

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione (CID 30743447) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2Cl)nn(CN2CCN(Cc3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is LNVGGGKUYKNAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5S/c1-24-20(18-9-5-6-10-19(18)22)23-27(21(24)28)16-26-13-11-25(12-14-26)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 413.98 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30743447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).