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

C12H18F3N5O3S — CID 47053185

IUPAC1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1
InChIInChI=1S/C12H18F3N5O3S/c1-2-6-24(22,23)20-5-3-4-8(7-20)9(21)16-11-17-10(18-19-11)12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,18,19,21)
InChIKeyJRDKRBGPIWNWHB-UHFFFAOYSA-N
MW369.37 g/mol
LogP1.21
Rot. Bonds5

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

1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide (PubChem CID 47053185) has the molecular formula C12H18F3N5O3S and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
PubChem CID47053185
Molecular FormulaC12H18F3N5O3S
Molecular Weight369.37 g/mol
Exact Mass369.11
IUPAC Name1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1
InChIInChI=1S/C12H18F3N5O3S/c1-2-6-24(22,23)20-5-3-4-8(7-20)9(21)16-11-17-10(18-19-11)12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,18,19,21)
InChIKeyJRDKRBGPIWNWHB-UHFFFAOYSA-N
XLogP1.21
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 36580708
1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 45913967
(3S)-1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 51963890
(3R)-1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 51963892
(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
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide;hydrochloride
CID 119264013
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
CID 119264014
1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 155944633
1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 155946934
1-ethylsulfonyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidine-4-carboxamide
CID 51107574
1-ethylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-4-carboxamide
CID 78927783

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The IUPAC name of 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide (CID 47053185) is 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide is CCCS(=O)(=O)N1CCCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1.
What is the InChIKey of 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The InChIKey is JRDKRBGPIWNWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O3S/c1-2-6-24(22,23)20-5-3-4-8(7-20)9(21)16-11-17-10(18-19-11)12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,18,19,21).
What are the key properties of 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide has a molecular weight of 369.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 47053185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).