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

C21H31N5S — CID 35868332

IUPAC4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCc1ccccc1CN1CCN(Cn2nc(C(C)C)n(C3CC3)c2=S)CC1
InChIInChI=1S/C21H31N5S/c1-16(2)20-22-25(21(27)26(20)19-8-9-19)15-24-12-10-23(11-13-24)14-18-7-5-4-6-17(18)3/h4-7,16,19H,8-15H2,1-3H3
InChIKeyGNAVMKDHLVPLPZ-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.96
Rot. Bonds6

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

4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione (PubChem CID 35868332) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
PubChem CID35868332
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCc1ccccc1CN1CCN(Cn2nc(C(C)C)n(C3CC3)c2=S)CC1
InChIInChI=1S/C21H31N5S/c1-16(2)20-22-25(21(27)26(20)19-8-9-19)15-24-12-10-23(11-13-24)14-18-7-5-4-6-17(18)3/h4-7,16,19H,8-15H2,1-3H3
InChIKeyGNAVMKDHLVPLPZ-UHFFFAOYSA-N
XLogP3.96
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.96
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

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-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 18150111
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31009491
4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109137
5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31009631
4-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
CID 99182417
4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55861349
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171111
4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 18283694
4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 37300368
(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171115
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione (CID 35868332) is 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione is Cc1ccccc1CN1CCN(Cn2nc(C(C)C)n(C3CC3)c2=S)CC1.
What is the InChIKey of 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione?
The InChIKey is GNAVMKDHLVPLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-16(2)20-22-25(21(27)26(20)19-8-9-19)15-24-12-10-23(11-13-24)14-18-7-5-4-6-17(18)3/h4-7,16,19H,8-15H2,1-3H3.
What are the key properties of 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione has a molecular weight of 385.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 35868332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).