1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide

C10H14F3N5O3S — CID 36580708

IUPAC1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H14F3N5O3S/c1-22(20,21)18-4-2-6(3-5-18)7(19)14-9-15-8(16-17-9)10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17,19)
InChIKeyJCYPINXWUZBAQC-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.43
Rot. Bonds3

About 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide

1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide (PubChem CID 36580708) has the molecular formula C10H14F3N5O3S and a molecular weight of 341.32 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
PubChem CID36580708
Molecular FormulaC10H14F3N5O3S
Molecular Weight341.32 g/mol
Exact Mass341.08
IUPAC Name1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H14F3N5O3S/c1-22(20,21)18-4-2-6(3-5-18)7(19)14-9-15-8(16-17-9)10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17,19)
InChIKeyJCYPINXWUZBAQC-UHFFFAOYSA-N
XLogP0.43
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 43051664
1-(2-methylpropanoyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 33504436
1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
CID 47053185
(3S)-1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
CID 52285447
(3R)-1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
CID 52285449
1-N,1-N-dimethyl-4-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxamide
CID 60499613
1-(2,2,2-trifluoroethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 60499779
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
CID 119263997
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 119263998
(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
CID 120616708
(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 120616709
1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 155944633

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide (CID 36580708) is 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The InChIKey is JCYPINXWUZBAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O3S/c1-22(20,21)18-4-2-6(3-5-18)7(19)14-9-15-8(16-17-9)10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17,19).
What are the key properties of 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide has a molecular weight of 341.32 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 36580708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).