3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol

C21H31N5O — CID 95708911

IUPAC3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol
SMILESCn1nc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)nc1N1CCCCC1
InChIInChI=1S/C21H31N5O/c1-25-21(26-11-5-2-6-12-26)23-20(24-25)17-13-16(14-19(27)15-17)8-9-18-7-3-4-10-22-18/h13-15,18,22,27H,2-12H2,1H3/t18-/m0/s1
InChIKeySQOLPLSVNMOAFN-SFHVURJKSA-N
MW369.51 g/mol
LogP3.25
Rot. Bonds5

About 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol

3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol (PubChem CID 95708911) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol.

Molecular Properties

Compound Name3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol
PubChem CID95708911
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol
SMILESCn1nc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)nc1N1CCCCC1
InChIInChI=1S/C21H31N5O/c1-25-21(26-11-5-2-6-12-26)23-20(24-25)17-13-16(14-19(27)15-17)8-9-18-7-3-4-10-22-18/h13-15,18,22,27H,2-12H2,1H3/t18-/m0/s1
InChIKeySQOLPLSVNMOAFN-SFHVURJKSA-N
XLogP3.25
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol with MolForge

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Related Compounds

3-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol
CID 95722396
3-(2-piperidin-2-ylethyl)-5-pyrimidin-2-ylphenol
CID 56750474
3-(2-piperidin-2-ylethyl)-5-(1-propan-2-ylimidazol-2-yl)phenol
CID 56916448
3-[6-[ethyl(methyl)amino]pyrimidin-4-yl]-5-(2-piperidin-2-ylethyl)phenol
CID 56880401
3-(2-methyl-4-pyridinyl)-5-[2-[(2R)-piperidin-2-yl]ethyl]phenol
CID 95554178
[6-[3-hydroxy-5-[2-[(2S)-piperidin-2-yl]ethyl]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 95399160
3-[6-(dimethylamino)pyridazin-3-yl]-5-(2-piperidin-2-ylethyl)phenol
CID 56878303
6-[3-hydroxy-5-[2-[(2R)-piperidin-2-yl]ethyl]phenyl]-N,N-dimethylpyrazine-2-carboxamide
CID 95476511
3-[6-(dimethylamino)pyrimidin-4-yl]-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol
CID 95558826
3-[4-(hydroxymethyl)-2-pyridinyl]-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol
CID 95552841
3-(5-ethylsulfonylthiophen-2-yl)-5-(2-piperidin-2-ylethyl)phenol
CID 56868049
6-[3-hydroxy-5-[2-[(2S)-piperidin-2-yl]ethyl]phenyl]-N-propylpyridine-3-carboxamide
CID 95553212

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol?
The IUPAC name of 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol (CID 95708911) is 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol.
What is the SMILES notation for 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol?
The canonical SMILES for 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol is Cn1nc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)nc1N1CCCCC1.
What is the InChIKey of 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol?
The InChIKey is SQOLPLSVNMOAFN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N5O/c1-25-21(26-11-5-2-6-12-26)23-20(24-25)17-13-16(14-19(27)15-17)8-9-18-7-3-4-10-22-18/h13-15,18,22,27H,2-12H2,1H3/t18-/m0/s1.
What are the key properties of 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol?
3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol has a molecular weight of 369.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)-5-[2-[(2S)-piperidin-2-yl]ethyl]phenol is sourced from PubChem (CID 95708911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).