1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione

C14H16F3N5S — CID 42911242

IUPAC1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione
SMILESFC(F)(F)C1CCCN(Cn2nnn(-c3ccccc3)c2=S)C1
InChIInChI=1S/C14H16F3N5S/c15-14(16,17)11-5-4-8-20(9-11)10-21-13(23)22(19-18-21)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2
InChIKeyNESRYIAJYPKPET-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.03
Rot. Bonds3

About 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione

1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione (PubChem CID 42911242) has the molecular formula C14H16F3N5S and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione
PubChem CID42911242
Molecular FormulaC14H16F3N5S
Molecular Weight343.38 g/mol
Exact Mass343.11
IUPAC Name1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione
SMILESFC(F)(F)C1CCCN(Cn2nnn(-c3ccccc3)c2=S)C1
InChIInChI=1S/C14H16F3N5S/c15-14(16,17)11-5-4-8-20(9-11)10-21-13(23)22(19-18-21)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2
InChIKeyNESRYIAJYPKPET-UHFFFAOYSA-N
XLogP3.03
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione?
The IUPAC name of 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione (CID 42911242) is 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione.
What is the SMILES notation for 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione?
The canonical SMILES for 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione is FC(F)(F)C1CCCN(Cn2nnn(-c3ccccc3)c2=S)C1.
What is the InChIKey of 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione?
The InChIKey is NESRYIAJYPKPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5S/c15-14(16,17)11-5-4-8-20(9-11)10-21-13(23)22(19-18-21)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2.
What are the key properties of 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione?
1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione has a molecular weight of 343.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione is sourced from PubChem (CID 42911242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).