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

C17H25N7S — CID 18150111

IUPAC4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCN(c3cnccn3)CC2)c(=S)n1C1CC1
InChIInChI=1S/C17H25N7S/c1-13(2)16-20-23(17(25)24(16)14-3-4-14)12-21-7-9-22(10-8-21)15-11-18-5-6-19-15/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3
InChIKeyQTJQIPUOPRJXPG-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.44
Rot. Bonds5

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

4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 18150111) has the molecular formula C17H25N7S and a molecular weight of 359.50 g/mol. Its IUPAC name is 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID18150111
Molecular FormulaC17H25N7S
Molecular Weight359.50 g/mol
Exact Mass359.19
IUPAC Name4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCN(c3cnccn3)CC2)c(=S)n1C1CC1
InChIInChI=1S/C17H25N7S/c1-13(2)16-20-23(17(25)24(16)14-3-4-14)12-21-7-9-22(10-8-21)15-11-18-5-6-19-15/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3
InChIKeyQTJQIPUOPRJXPG-UHFFFAOYSA-N
XLogP2.44
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868203
4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868332
5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17471027
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 18150080
1-[4-cyclopropyl-5-(1-pyrazin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70737628
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699
4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55861349
2-(4-bromopiperidin-1-yl)pyrazine
CID 80674882
5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
CID 18167670
2-(4-imidazol-1-ylpiperidin-1-yl)pyrazine
CID 133301086
2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17491036
6-methyl-2-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126913622

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 18150111) is 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is CC(C)c1nn(CN2CCN(c3cnccn3)CC2)c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is QTJQIPUOPRJXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7S/c1-13(2)16-20-23(17(25)24(16)14-3-4-14)12-21-7-9-22(10-8-21)15-11-18-5-6-19-15/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3.
What are the key properties of 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 359.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 18150111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).