1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine

C16H30N6 — CID 99929588

IUPAC1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
SMILESCCn1ncnc1CN1CCC[C@@H](CN2CCN(C)CC2)C1
InChIInChI=1S/C16H30N6/c1-3-22-16(17-14-18-22)13-21-6-4-5-15(12-21)11-20-9-7-19(2)8-10-20/h14-15H,3-13H2,1-2H3/t15-/m0/s1
InChIKeyGVPMTGPUMDFEPH-HNNXBMFYSA-N
MW306.46 g/mol
LogP0.76
Rot. Bonds5

About 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine

1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine (PubChem CID 99929588) has the molecular formula C16H30N6 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
PubChem CID99929588
Molecular FormulaC16H30N6
Molecular Weight306.46 g/mol
Exact Mass306.25
IUPAC Name1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
SMILESCCn1ncnc1CN1CCC[C@@H](CN2CCN(C)CC2)C1
InChIInChI=1S/C16H30N6/c1-3-22-16(17-14-18-22)13-21-6-4-5-15(12-21)11-20-9-7-19(2)8-10-20/h14-15H,3-13H2,1-2H3/t15-/m0/s1
InChIKeyGVPMTGPUMDFEPH-HNNXBMFYSA-N
XLogP0.76
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine with MolForge

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Related Compounds

3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679311
5-[[(3S)-3-(cyclopentylmethyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 100699656
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidin-4-ol
CID 114502580
1-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]benzimidazole
CID 126836065
[5-[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 99949289
2-methoxy-5-[[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]methyl]pyrimidine
CID 131893140
3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80680575
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126811031
(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine
CID 99939381
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 99957532
(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
CID 99838451
1-methyl-4-[[1-[(4-phenylphenyl)methyl]piperidin-3-yl]methyl]piperazine
CID 77081012

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine (CID 99929588) is 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine is CCn1ncnc1CN1CCC[C@@H](CN2CCN(C)CC2)C1.
What is the InChIKey of 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine?
The InChIKey is GVPMTGPUMDFEPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H30N6/c1-3-22-16(17-14-18-22)13-21-6-4-5-15(12-21)11-20-9-7-19(2)8-10-20/h14-15H,3-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine?
1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine has a molecular weight of 306.46 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 99929588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).