2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide

C14H16F3N5O3S — CID 137157769

IUPAC2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide
SMILESCC1CCCN1S(=O)(=O)Nc1cc(-c2n[nH]c(=O)[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N5O3S/c1-8-3-2-4-22(8)26(24,25)21-11-6-9(12-18-13(23)20-19-12)5-10(7-11)14(15,16)17/h5-8,21H,2-4H2,1H3,(H2,18,19,20,23)
InChIKeyJDRNVMRHEHAAAU-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.92
Rot. Bonds4

About 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide

2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide (PubChem CID 137157769) has the molecular formula C14H16F3N5O3S and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide
PubChem CID137157769
Molecular FormulaC14H16F3N5O3S
Molecular Weight391.38 g/mol
Exact Mass391.09
IUPAC Name2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide
SMILESCC1CCCN1S(=O)(=O)Nc1cc(-c2n[nH]c(=O)[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N5O3S/c1-8-3-2-4-22(8)26(24,25)21-11-6-9(12-18-13(23)20-19-12)5-10(7-11)14(15,16)17/h5-8,21H,2-4H2,1H3,(H2,18,19,20,23)
InChIKeyJDRNVMRHEHAAAU-UHFFFAOYSA-N
XLogP1.92
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-sulfonamide
CID 154804913
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CID 126771675
3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135922725
N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 137263458
N-(5-ethyl-1H-pyrazol-3-yl)-2-methylpiperidine-1-sulfonamide
CID 104620642
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpiperidine-1-sulfonamide
CID 104818549
4-[(2-methylpiperidin-1-yl)sulfonylamino]pyridine-2-carboxylic acid
CID 63651770
N-(4-bromo-2-fluorophenyl)-2-methylpiperidine-1-sulfonamide
CID 43096857
ethane;formic acid;2-methyl-N-(3,4,5-trimethoxyphenyl)piperidine-1-sulfonamide
CID 142067161
2-chloro-5-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 60862727
2-methyl-N-[3-(methylaminomethyl)phenyl]piperidine-1-sulfonamide
CID 43606211
methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide (CID 137157769) is 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide is CC1CCCN1S(=O)(=O)Nc1cc(-c2n[nH]c(=O)[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide?
The InChIKey is JDRNVMRHEHAAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3S/c1-8-3-2-4-22(8)26(24,25)21-11-6-9(12-18-13(23)20-19-12)5-10(7-11)14(15,16)17/h5-8,21H,2-4H2,1H3,(H2,18,19,20,23).
What are the key properties of 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide?
2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 391.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 137157769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).