(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine

C12H17ClN6O2S — CID 51983555

IUPAC(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2ncn(C)c2Cl)C1
InChIInChI=1S/C12H17ClN6O2S/c1-17-7-14-12(10(17)13)22(20,21)19-5-3-4-9(6-19)11-16-15-8-18(11)2/h7-9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyPFPUQHRSZMCBNQ-SECBINFHSA-N
MW344.83 g/mol
LogP0.77
Rot. Bonds3

About (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine

(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 51983555) has the molecular formula C12H17ClN6O2S and a molecular weight of 344.83 g/mol. Its IUPAC name is (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID51983555
Molecular FormulaC12H17ClN6O2S
Molecular Weight344.83 g/mol
Exact Mass344.08
IUPAC Name(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2ncn(C)c2Cl)C1
InChIInChI=1S/C12H17ClN6O2S/c1-17-7-14-12(10(17)13)22(20,21)19-5-3-4-9(6-19)11-16-15-8-18(11)2/h7-9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyPFPUQHRSZMCBNQ-SECBINFHSA-N
XLogP0.77
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 51983555) is (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine is Cn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2ncn(C)c2Cl)C1.
What is the InChIKey of (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is PFPUQHRSZMCBNQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H17ClN6O2S/c1-17-7-14-12(10(17)13)22(20,21)19-5-3-4-9(6-19)11-16-15-8-18(11)2/h7-9H,3-6H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 344.83 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 51983555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).