(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine

C12H18N6O2S — CID 95824716

IUPAC(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnc(S(=O)(=O)N2CCCC[C@H]2c2nncn2C)c1
InChIInChI=1S/C12H18N6O2S/c1-16-7-11(13-8-16)21(19,20)18-6-4-3-5-10(18)12-15-14-9-17(12)2/h7-10H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyLJHNJUOTZXMVSL-JTQLQIEISA-N
MW310.38 g/mol
LogP0.46
Rot. Bonds3

About (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine

(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 95824716) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID95824716
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnc(S(=O)(=O)N2CCCC[C@H]2c2nncn2C)c1
InChIInChI=1S/C12H18N6O2S/c1-16-7-11(13-8-16)21(19,20)18-6-4-3-5-10(18)12-15-14-9-17(12)2/h7-10H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyLJHNJUOTZXMVSL-JTQLQIEISA-N
XLogP0.46
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 87052218
2-(4-methyl-1,2,4-triazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 87052111
2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80671908
2-(3-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 56918990
5-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 124979504
5-methyl-2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-imidazole
CID 124999412
5-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 110271194
1-methyl-4-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]sulfonylimidazole
CID 95824678
1-(3-methoxyphenyl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 87052108
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
N-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 55256669
N,N-dimethyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 127245167

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 95824716) is (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine is Cn1cnc(S(=O)(=O)N2CCCC[C@H]2c2nncn2C)c1.
What is the InChIKey of (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is LJHNJUOTZXMVSL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-16-7-11(13-8-16)21(19,20)18-6-4-3-5-10(18)12-15-14-9-17(12)2/h7-10H,3-6H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine?
(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 310.38 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 95824716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).