2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one

C18H30N4O3S — CID 157026954

IUPAC2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one
SMILESCCC(C)(CCOC(C)(C)CCS)n1cc(CN2C(=O)C=CC2O)nn1
InChIInChI=1S/C18H30N4O3S/c1-5-18(4,8-10-25-17(2,3)9-11-26)22-13-14(19-20-22)12-21-15(23)6-7-16(21)24/h6-7,13,15,23,26H,5,8-12H2,1-4H3
InChIKeyPLSYMPDQXZQPLN-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.13
Rot. Bonds10

About 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one

2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one (PubChem CID 157026954) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one
PubChem CID157026954
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one
SMILESCCC(C)(CCOC(C)(C)CCS)n1cc(CN2C(=O)C=CC2O)nn1
InChIInChI=1S/C18H30N4O3S/c1-5-18(4,8-10-25-17(2,3)9-11-26)22-13-14(19-20-22)12-21-15(23)6-7-16(21)24/h6-7,13,15,23,26H,5,8-12H2,1-4H3
InChIKeyPLSYMPDQXZQPLN-UHFFFAOYSA-N
XLogP2.13
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one?
The IUPAC name of 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one (CID 157026954) is 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one is CCC(C)(CCOC(C)(C)CCS)n1cc(CN2C(=O)C=CC2O)nn1.
What is the InChIKey of 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one?
The InChIKey is PLSYMPDQXZQPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-5-18(4,8-10-25-17(2,3)9-11-26)22-13-14(19-20-22)12-21-15(23)6-7-16(21)24/h6-7,13,15,23,26H,5,8-12H2,1-4H3.
What are the key properties of 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one?
2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one has a molecular weight of 382.53 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 157026954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).