3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

C12H18N6O2S — CID 138005808

IUPAC3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCCn1cc(S(=O)(=O)N2CCC[C@H]2c2n[nH]c(C)n2)cn1
InChIInChI=1S/C12H18N6O2S/c1-3-17-8-10(7-13-17)21(19,20)18-6-4-5-11(18)12-14-9(2)15-16-12/h7-8,11H,3-6H2,1-2H3,(H,14,15,16)/t11-/m0/s1
InChIKeyZMTSXOZPAIMPQS-NSHDSACASA-N
MW310.38 g/mol
LogP0.86
Rot. Bonds4

About 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 138005808) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID138005808
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCCn1cc(S(=O)(=O)N2CCC[C@H]2c2n[nH]c(C)n2)cn1
InChIInChI=1S/C12H18N6O2S/c1-3-17-8-10(7-13-17)21(19,20)18-6-4-5-11(18)12-14-9(2)15-16-12/h7-8,11H,3-6H2,1-2H3,(H,14,15,16)/t11-/m0/s1
InChIKeyZMTSXOZPAIMPQS-NSHDSACASA-N
XLogP0.86
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 138005808) is 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is CCn1cc(S(=O)(=O)N2CCC[C@H]2c2n[nH]c(C)n2)cn1.
What is the InChIKey of 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is ZMTSXOZPAIMPQS-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-3-17-8-10(7-13-17)21(19,20)18-6-4-5-11(18)12-14-9(2)15-16-12/h7-8,11H,3-6H2,1-2H3,(H,14,15,16)/t11-/m0/s1.
What are the key properties of 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 310.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 138005808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).