1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C25H36N4O3S — CID 24613558

IUPAC1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1
InChIInChI=1S/C25H36N4O3S/c1-3-7-20-8-4-5-10-23(20)32-17-21(30)18-33-25-27-26-24(28-13-11-19(2)12-14-28)29(25)16-22-9-6-15-31-22/h3-5,8,10,19,21-22,30H,1,6-7,9,11-18H2,2H3
InChIKeyRXRQIQZVHJJCFL-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.95
Rot. Bonds11

About 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol

1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 24613558) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID24613558
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1
InChIInChI=1S/C25H36N4O3S/c1-3-7-20-8-4-5-10-23(20)32-17-21(30)18-33-25-27-26-24(28-13-11-19(2)12-14-28)29(25)16-22-9-6-15-31-22/h3-5,8,10,19,21-22,30H,1,6-7,9,11-18H2,2H3
InChIKeyRXRQIQZVHJJCFL-UHFFFAOYSA-N
XLogP3.95
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 42933886
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591414
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 24591420
1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 42896454
5-methyl-3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 51929647
1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol
CID 46699652
3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 124883391
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46509645
1-(4-bromophenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17426202
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 24591423
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 42930887

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 24613558) is 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1.
What is the InChIKey of 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is RXRQIQZVHJJCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-3-7-20-8-4-5-10-23(20)32-17-21(30)18-33-25-27-26-24(28-13-11-19(2)12-14-28)29(25)16-22-9-6-15-31-22/h3-5,8,10,19,21-22,30H,1,6-7,9,11-18H2,2H3.
What are the key properties of 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 472.66 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 24613558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).