5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione

C18H22FN7S — CID 31979805

IUPAC5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCn1cnnc1C1CCN(Cn2nc(-c3ccccc3F)n(C)c2=S)CC1
InChIInChI=1S/C18H22FN7S/c1-23-11-20-21-16(23)13-7-9-25(10-8-13)12-26-18(27)24(2)17(22-26)14-5-3-4-6-15(14)19/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyRSPKZVCYIWJFHF-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.72
Rot. Bonds4

About 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione

5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 31979805) has the molecular formula C18H22FN7S and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID31979805
Molecular FormulaC18H22FN7S
Molecular Weight387.49 g/mol
Exact Mass387.16
IUPAC Name5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCn1cnnc1C1CCN(Cn2nc(-c3ccccc3F)n(C)c2=S)CC1
InChIInChI=1S/C18H22FN7S/c1-23-11-20-21-16(23)13-7-9-25(10-8-13)12-26-18(27)24(2)17(22-26)14-5-3-4-6-15(14)19/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyRSPKZVCYIWJFHF-UHFFFAOYSA-N
XLogP2.72
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 31979805) is 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione is Cn1cnnc1C1CCN(Cn2nc(-c3ccccc3F)n(C)c2=S)CC1.
What is the InChIKey of 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is RSPKZVCYIWJFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7S/c1-23-11-20-21-16(23)13-7-9-25(10-8-13)12-26-18(27)24(2)17(22-26)14-5-3-4-6-15(14)19/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 387.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-methyl-2-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 31979805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).