2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide

C15H26N4O2S — CID 167984763

IUPAC2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)n1cc(CC2(O)CCSC2)nn1
InChIInChI=1S/C15H26N4O2S/c1-11(2)4-6-16-14(20)12(3)19-9-13(17-18-19)8-15(21)5-7-22-10-15/h9,11-12,21H,4-8,10H2,1-3H3,(H,16,20)
InChIKeyHSRDOSORVPZDKI-UHFFFAOYSA-N
MW326.47 g/mol
LogP1.41
Rot. Bonds7

About 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide

2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide (PubChem CID 167984763) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide
PubChem CID167984763
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)n1cc(CC2(O)CCSC2)nn1
InChIInChI=1S/C15H26N4O2S/c1-11(2)4-6-16-14(20)12(3)19-9-13(17-18-19)8-15(21)5-7-22-10-15/h9,11-12,21H,4-8,10H2,1-3H3,(H,16,20)
InChIKeyHSRDOSORVPZDKI-UHFFFAOYSA-N
XLogP1.41
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide (CID 167984763) is 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)n1cc(CC2(O)CCSC2)nn1.
What is the InChIKey of 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide?
The InChIKey is HSRDOSORVPZDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-11(2)4-6-16-14(20)12(3)19-9-13(17-18-19)8-15(21)5-7-22-10-15/h9,11-12,21H,4-8,10H2,1-3H3,(H,16,20).
What are the key properties of 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide?
2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide has a molecular weight of 326.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 167984763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).