3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C17H22N4O2S — CID 131890979

IUPAC3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCn1c(CO)nnc1C1CCCN(Cc2cc(C#CCO)cs2)C1
InChIInChI=1S/C17H22N4O2S/c1-20-16(11-23)18-19-17(20)14-5-2-6-21(9-14)10-15-8-13(12-24-15)4-3-7-22/h8,12,14,22-23H,2,5-7,9-11H2,1H3
InChIKeyHTPWMIFPNVITML-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.09
Rot. Bonds4

About 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131890979) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131890979
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCn1c(CO)nnc1C1CCCN(Cc2cc(C#CCO)cs2)C1
InChIInChI=1S/C17H22N4O2S/c1-20-16(11-23)18-19-17(20)14-5-2-6-21(9-14)10-15-8-13(12-24-15)4-3-7-22/h8,12,14,22-23H,2,5-7,9-11H2,1H3
InChIKeyHTPWMIFPNVITML-UHFFFAOYSA-N
XLogP1.09
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 103197962
[4-methyl-5-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanol
CID 134702676
3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131909002
5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile
CID 146143024
[5-[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 99949289
3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 81219294
3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131900463
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
[2-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazol-4-yl]methanol
CID 95860685
4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 55249794
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 28768593

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131890979) is 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is Cn1c(CO)nnc1C1CCCN(Cc2cc(C#CCO)cs2)C1.
What is the InChIKey of 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is HTPWMIFPNVITML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-20-16(11-23)18-19-17(20)14-5-2-6-21(9-14)10-15-8-13(12-24-15)4-3-7-22/h8,12,14,22-23H,2,5-7,9-11H2,1H3.
What are the key properties of 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 346.46 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131890979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).