4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide

C16H18F3N5OS — CID 71940421

IUPAC4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide
SMILESCn1cnnc1C1CCN(C(=O)Nc2ccccc2SC(F)(F)F)CC1
InChIInChI=1S/C16H18F3N5OS/c1-23-10-20-22-14(23)11-6-8-24(9-7-11)15(25)21-12-4-2-3-5-13(12)26-16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,21,25)
InChIKeyHWVPFKMRYSHENC-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.84
Rot. Bonds3

About 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide

4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide (PubChem CID 71940421) has the molecular formula C16H18F3N5OS and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide
PubChem CID71940421
Molecular FormulaC16H18F3N5OS
Molecular Weight385.42 g/mol
Exact Mass385.12
IUPAC Name4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide
SMILESCn1cnnc1C1CCN(C(=O)Nc2ccccc2SC(F)(F)F)CC1
InChIInChI=1S/C16H18F3N5OS/c1-23-10-20-22-14(23)11-6-8-24(9-7-11)15(25)21-12-4-2-3-5-13(12)26-16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,21,25)
InChIKeyHWVPFKMRYSHENC-UHFFFAOYSA-N
XLogP3.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide (CID 71940421) is 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide is Cn1cnnc1C1CCN(C(=O)Nc2ccccc2SC(F)(F)F)CC1.
What is the InChIKey of 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide?
The InChIKey is HWVPFKMRYSHENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5OS/c1-23-10-20-22-14(23)11-6-8-24(9-7-11)15(25)21-12-4-2-3-5-13(12)26-16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,21,25).
What are the key properties of 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide?
4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 71940421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).