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

C23H34N6S — CID 99182417

IUPAC4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
SMILESCc1cccc(N2CCN(Cn3nc(N4CCCCC4)n(C4CC4)c3=S)CC2)c1C
InChIInChI=1S/C23H34N6S/c1-18-7-6-8-21(19(18)2)26-15-13-25(14-16-26)17-28-23(30)29(20-9-10-20)22(24-28)27-11-4-3-5-12-27/h6-8,20H,3-5,9-17H2,1-2H3
InChIKeyFZRCIEKYQFGSAF-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.14
Rot. Bonds5

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

4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione (PubChem CID 99182417) has the molecular formula C23H34N6S and a molecular weight of 426.63 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
PubChem CID99182417
Molecular FormulaC23H34N6S
Molecular Weight426.63 g/mol
Exact Mass426.26
IUPAC Name4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
SMILESCc1cccc(N2CCN(Cn3nc(N4CCCCC4)n(C4CC4)c3=S)CC2)c1C
InChIInChI=1S/C23H34N6S/c1-18-7-6-8-21(19(18)2)26-15-13-25(14-16-26)17-28-23(30)29(20-9-10-20)22(24-28)27-11-4-3-5-12-27/h6-8,20H,3-5,9-17H2,1-2H3
InChIKeyFZRCIEKYQFGSAF-UHFFFAOYSA-N
XLogP4.14
TPSA32.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 18093142
4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868332
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
CID 155975423
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27366614
4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55861236
5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2360844
1-(2,3-dimethylphenyl)-4-(piperidin-3-ylmethyl)piperazine
CID 43245867
2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55699842
2-(2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929866

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione (CID 99182417) is 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione is Cc1cccc(N2CCN(Cn3nc(N4CCCCC4)n(C4CC4)c3=S)CC2)c1C.
What is the InChIKey of 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The InChIKey is FZRCIEKYQFGSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6S/c1-18-7-6-8-21(19(18)2)26-15-13-25(14-16-26)17-28-23(30)29(20-9-10-20)22(24-28)27-11-4-3-5-12-27/h6-8,20H,3-5,9-17H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione has a molecular weight of 426.63 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 99182417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).