2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol

C19H26N4O2S — CID 125179004

IUPAC2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
SMILESC=CCSc1nnc([C@@H]2CCCN(Cc3ccc(O)c(OC)c3)C2)n1C
InChIInChI=1S/C19H26N4O2S/c1-4-10-26-19-21-20-18(22(19)2)15-6-5-9-23(13-15)12-14-7-8-16(24)17(11-14)25-3/h4,7-8,11,15,24H,1,5-6,9-10,12-13H2,2-3H3/t15-/m1/s1
InChIKeyXYENKTJBOLUKCR-OAHLLOKOSA-N
MW374.51 g/mol
LogP3.19
Rot. Bonds7

About 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol

2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol (PubChem CID 125179004) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
PubChem CID125179004
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
SMILESC=CCSc1nnc([C@@H]2CCCN(Cc3ccc(O)c(OC)c3)C2)n1C
InChIInChI=1S/C19H26N4O2S/c1-4-10-26-19-21-20-18(22(19)2)15-6-5-9-23(13-15)12-14-7-8-16(24)17(11-14)25-3/h4,7-8,11,15,24H,1,5-6,9-10,12-13H2,2-3H3/t15-/m1/s1
InChIKeyXYENKTJBOLUKCR-OAHLLOKOSA-N
XLogP3.19
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 45218868
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 126465931
(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 28809780
2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 92594217
2-methoxy-4-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]methyl]phenol
CID 100717167
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
4-[[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methyl]-2-methoxyphenol
CID 95719824
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
CID 136519607
(3R)-3-(1,4-dimethylimidazol-2-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidine
CID 125025540

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol (CID 125179004) is 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol is C=CCSc1nnc([C@@H]2CCCN(Cc3ccc(O)c(OC)c3)C2)n1C.
What is the InChIKey of 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is XYENKTJBOLUKCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-4-10-26-19-21-20-18(22(19)2)15-6-5-9-23(13-15)12-14-7-8-16(24)17(11-14)25-3/h4,7-8,11,15,24H,1,5-6,9-10,12-13H2,2-3H3/t15-/m1/s1.
What are the key properties of 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol?
2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 374.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 125179004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).