2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

C18H27N5S — CID 60526788

IUPAC2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCC(C)CCN1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C18H27N5S/c1-16(2)8-9-20-10-12-21(13-11-20)15-23-18(24)22(14-19-23)17-6-4-3-5-7-17/h3-7,14,16H,8-13,15H2,1-2H3
InChIKeyCARMOQNXYIQZPK-UHFFFAOYSA-N
MW345.52 g/mol
LogP3.02
Rot. Bonds6

About 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 60526788) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID60526788
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC Name2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCC(C)CCN1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C18H27N5S/c1-16(2)8-9-20-10-12-21(13-11-20)15-23-18(24)22(14-19-23)17-6-4-3-5-7-17/h3-7,14,16H,8-13,15H2,1-2H3
InChIKeyCARMOQNXYIQZPK-UHFFFAOYSA-N
XLogP3.02
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 53.02
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-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17491024
N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 29104160
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 11925101
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 26035899
4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55861349
3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 161109855
2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione
CID 30743062
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione
CID 26940794
2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione
CID 810467
2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione
CID 17468666
4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2374601
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 60526788) is 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is CC(C)CCN1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1.
What is the InChIKey of 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is CARMOQNXYIQZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S/c1-16(2)8-9-20-10-12-21(13-11-20)15-23-18(24)22(14-19-23)17-6-4-3-5-7-17/h3-7,14,16H,8-13,15H2,1-2H3.
What are the key properties of 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 345.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 60526788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).