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

C20H28ClN5S — CID 35868203

IUPAC2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c(=S)n1C1CC1
InChIInChI=1S/C20H28ClN5S/c1-15(2)19-22-25(20(27)26(19)18-7-8-18)14-24-11-9-23(10-12-24)13-16-3-5-17(21)6-4-16/h3-6,15,18H,7-14H2,1-2H3
InChIKeyQRWRHGRPYZVTMF-UHFFFAOYSA-N
MW406.00 g/mol
LogP4.30
Rot. Bonds6

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

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione (PubChem CID 35868203) has the molecular formula C20H28ClN5S and a molecular weight of 406.00 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
PubChem CID35868203
Molecular FormulaC20H28ClN5S
Molecular Weight406.00 g/mol
Exact Mass405.18
IUPAC Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c(=S)n1C1CC1
InChIInChI=1S/C20H28ClN5S/c1-15(2)19-22-25(20(27)26(19)18-7-8-18)14-24-11-9-23(10-12-24)13-16-3-5-17(21)6-4-16/h3-6,15,18H,7-14H2,1-2H3
InChIKeyQRWRHGRPYZVTMF-UHFFFAOYSA-N
XLogP4.30
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.00
LogP ≤ 54.30
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

4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868332
2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 18132992
4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 18150111
2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 18132987
5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9172283
ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate
CID 9279601
4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 39999890
4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55861349
4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 18283694
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethanamine
CID 63596526
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione (CID 35868203) is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione is CC(C)c1nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c(=S)n1C1CC1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The InChIKey is QRWRHGRPYZVTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5S/c1-15(2)19-22-25(20(27)26(19)18-7-8-18)14-24-11-9-23(10-12-24)13-16-3-5-17(21)6-4-16/h3-6,15,18H,7-14H2,1-2H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione has a molecular weight of 406.00 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 35868203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).