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

C12H22N4O — CID 171359129

IUPAC(3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol
SMILESCC[C@]1(O)CCCN(CCn2cnnc2C)C1
InChIInChI=1S/C12H22N4O/c1-3-12(17)5-4-6-15(9-12)7-8-16-10-13-14-11(16)2/h10,17H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyZRXPFPZXQIOPTI-LBPRGKRZSA-N
MW238.33 g/mol
LogP0.82
Rot. Bonds4

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

(3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol (PubChem CID 171359129) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol
PubChem CID171359129
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name(3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol
SMILESCC[C@]1(O)CCCN(CCn2cnnc2C)C1
InChIInChI=1S/C12H22N4O/c1-3-12(17)5-4-6-15(9-12)7-8-16-10-13-14-11(16)2/h10,17H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyZRXPFPZXQIOPTI-LBPRGKRZSA-N
XLogP0.82
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-ol dihydrochloride
CID 137698610
1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol
CID 56752569
(3R*,4S*)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-4-piperidinol
CID 72869925
(3S*,4S*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-3,4-diol
CID 72923290
(3S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-hydroxy-3-methylpiperidine-1-carboxamide
CID 164634535
(2S)-2-(2-methylpropyl)-4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]morpholine
CID 164635083
1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol
CID 164635226
3-[(4-Methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
CID 127018253
(3R*,4R*)-4-cyclobutyl-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 70739532
1-(but-2-yn-1-yl)-3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
CID 137884475
1-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]cyclohexan-1-ol
CID 53596707
1-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 53617918

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol?
The IUPAC name of (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol (CID 171359129) is (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol.
What is the SMILES notation for (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol?
The canonical SMILES for (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol is CC[C@]1(O)CCCN(CCn2cnnc2C)C1.
What is the InChIKey of (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol?
The InChIKey is ZRXPFPZXQIOPTI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-12(17)5-4-6-15(9-12)7-8-16-10-13-14-11(16)2/h10,17H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol?
(3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol has a molecular weight of 238.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol is sourced from PubChem (CID 171359129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).