(3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine

C17H30N4O — CID 95309308

IUPAC(3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESC[C@@H]1CCCC[C@@H]1OCCN1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C17H30N4O/c1-15-5-2-3-7-17(15)22-10-9-20-8-4-6-16(11-20)12-21-14-18-13-19-21/h13-17H,2-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyJIZRGXDBWPBNNF-IKGGRYGDSA-N
MW306.45 g/mol
LogP2.59
Rot. Bonds6

About (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine

(3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 95309308) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID95309308
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name(3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESC[C@@H]1CCCC[C@@H]1OCCN1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C17H30N4O/c1-15-5-2-3-7-17(15)22-10-9-20-8-4-6-16(11-20)12-21-14-18-13-19-21/h13-17H,2-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyJIZRGXDBWPBNNF-IKGGRYGDSA-N
XLogP2.59
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine with MolForge

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Related Compounds

1-[[(2S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 129427030
(2R)-1-(4-methylpiperidin-1-yl)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95316402
3-[2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 167758406
(2R)-1-(4-methoxyphenoxy)-3-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 100843480
3,5-dimethyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 95311320
3-fluoro-2-methoxy-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyridine
CID 167940513
1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 95609098
(1R)-1-phenyl-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95333284
2-methyl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95325530
(2R)-1-(4-fluorophenoxy)-3-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 100841295
(2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95333116
5-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95313243

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine (CID 95309308) is (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine is C[C@@H]1CCCC[C@@H]1OCCN1CCC[C@H](Cn2cncn2)C1.
What is the InChIKey of (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is JIZRGXDBWPBNNF-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H30N4O/c1-15-5-2-3-7-17(15)22-10-9-20-8-4-6-16(11-20)12-21-14-18-13-19-21/h13-17H,2-12H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine?
(3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 306.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 95309308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).