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

C22H31N5O5S — CID 42933886

IUPAC1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
SMILESCC1CCN(c2nnc(SCC(O)COc3cccc([N+](=O)[O-])c3)n2CC2CCCO2)CC1
InChIInChI=1S/C22H31N5O5S/c1-16-7-9-25(10-8-16)21-23-24-22(26(21)13-20-6-3-11-31-20)33-15-18(28)14-32-19-5-2-4-17(12-19)27(29)30/h2,4-5,12,16,18,20,28H,3,6-11,13-15H2,1H3
InChIKeyPBOMUAMRZHTUCH-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.13
Rot. Bonds10

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

1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 42933886) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID42933886
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
SMILESCC1CCN(c2nnc(SCC(O)COc3cccc([N+](=O)[O-])c3)n2CC2CCCO2)CC1
InChIInChI=1S/C22H31N5O5S/c1-16-7-9-25(10-8-16)21-23-24-22(26(21)13-20-6-3-11-31-20)33-15-18(28)14-32-19-5-2-4-17(12-19)27(29)30/h2,4-5,12,16,18,20,28H,3,6-11,13-15H2,1H3
InChIKeyPBOMUAMRZHTUCH-UHFFFAOYSA-N
XLogP3.13
TPSA115.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-prop-2-enylphenoxy)propan-2-ol
CID 24613558
4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 60541315
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 112796234
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 46796767
N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16961403
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46693936
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
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-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 24591420
N-(cyclohexylmethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591411
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

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-(3-nitrophenoxy)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-(3-nitrophenoxy)propan-2-ol (CID 42933886) is 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)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-(3-nitrophenoxy)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-(3-nitrophenoxy)propan-2-ol is CC1CCN(c2nnc(SCC(O)COc3cccc([N+](=O)[O-])c3)n2CC2CCCO2)CC1.
What is the InChIKey of 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is PBOMUAMRZHTUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-16-7-9-25(10-8-16)21-23-24-22(26(21)13-20-6-3-11-31-20)33-15-18(28)14-32-19-5-2-4-17(12-19)27(29)30/h2,4-5,12,16,18,20,28H,3,6-11,13-15H2,1H3.
What are the key properties of 1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 477.59 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 42933886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).