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

C20H29N5S — CID 18093142

IUPAC5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCn1c(C2CC2)nn(CN2CCN(c3cccc(C)c3C)CC2)c1=S
InChIInChI=1S/C20H29N5S/c1-4-24-19(17-8-9-17)21-25(20(24)26)14-22-10-12-23(13-11-22)18-7-5-6-15(2)16(18)3/h5-7,17H,4,8-14H2,1-3H3
InChIKeyGAIMQPUURLYLPK-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.71
Rot. Bonds5

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

5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione (PubChem CID 18093142) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
PubChem CID18093142
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCn1c(C2CC2)nn(CN2CCN(c3cccc(C)c3C)CC2)c1=S
InChIInChI=1S/C20H29N5S/c1-4-24-19(17-8-9-17)21-25(20(24)26)14-22-10-12-23(13-11-22)18-7-5-6-15(2)16(18)3/h5-7,17H,4,8-14H2,1-3H3
InChIKeyGAIMQPUURLYLPK-UHFFFAOYSA-N
XLogP3.71
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.71
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-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
CID 99182417
2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 29105999
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9245476
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861849
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232536
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
1-(2,3-dimethylphenyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 163344961
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1-methylpyrrolidin-2-one
CID 155980992

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione (CID 18093142) is 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione is CCn1c(C2CC2)nn(CN2CCN(c3cccc(C)c3C)CC2)c1=S.
What is the InChIKey of 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The InChIKey is GAIMQPUURLYLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-4-24-19(17-8-9-17)21-25(20(24)26)14-22-10-12-23(13-11-22)18-7-5-6-15(2)16(18)3/h5-7,17H,4,8-14H2,1-3H3.
What are the key properties of 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione has a molecular weight of 371.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18093142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).