4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine

C13H20N6O2S — CID 70714240

IUPAC4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCn1c(Cn2ccnc2)nnc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20N6O2S/c1-17-12(9-18-8-5-14-10-18)15-16-13(17)11-3-6-19(7-4-11)22(2,20)21/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyCURYVZCDTNHANU-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.20
Rot. Bonds4

About 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine

4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 70714240) has the molecular formula C13H20N6O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID70714240
Molecular FormulaC13H20N6O2S
Molecular Weight324.41 g/mol
Exact Mass324.14
IUPAC Name4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCn1c(Cn2ccnc2)nnc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20N6O2S/c1-17-12(9-18-8-5-14-10-18)15-16-13(17)11-3-6-19(7-4-11)22(2,20)21/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyCURYVZCDTNHANU-UHFFFAOYSA-N
XLogP0.20
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(isopropylsulfonyl)piperidine
CID 72860784
4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine
CID 72874958
1-(2,2-dimethylpropyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
CID 72905756
4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
CID 72912276
4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine
CID 72931938
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739258
1-(cyclopropylsulfonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
CID 72891752
1-(cyclobutylmethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
CID 72927968
4-{[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91908949
3-{[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91911872
3-[(1-Methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine
CID 71847499

Frequently Asked Questions

What is the IUPAC name of 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (CID 70714240) is 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is Cn1c(Cn2ccnc2)nnc1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is CURYVZCDTNHANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S/c1-17-12(9-18-8-5-14-10-18)15-16-13(17)11-3-6-19(7-4-11)22(2,20)21/h5,8,10-11H,3-4,6-7,9H2,1-2H3.
What are the key properties of 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 324.41 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 70714240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).