N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide

C21H30N4O5S — CID 71949862

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide
SMILESCCCCCn1c(-c2ccccc2)nn(C2OC(CO)C(O)C(O)C2NC(C)=O)c1=S
InChIInChI=1S/C21H30N4O5S/c1-3-4-8-11-24-19(14-9-6-5-7-10-14)23-25(21(24)31)20-16(22-13(2)27)18(29)17(28)15(12-26)30-20/h5-7,9-10,15-18,20,26,28-29H,3-4,8,11-12H2,1-2H3,(H,22,27)
InChIKeyHIPCFDOXSJAFBS-UHFFFAOYSA-N
MW450.56 g/mol
LogP1.39
Rot. Bonds8

About N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide (PubChem CID 71949862) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide
PubChem CID71949862
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide
SMILESCCCCCn1c(-c2ccccc2)nn(C2OC(CO)C(O)C(O)C2NC(C)=O)c1=S
InChIInChI=1S/C21H30N4O5S/c1-3-4-8-11-24-19(14-9-6-5-7-10-14)23-25(21(24)31)20-16(22-13(2)27)18(29)17(28)15(12-26)30-20/h5-7,9-10,15-18,20,26,28-29H,3-4,8,11-12H2,1-2H3,(H,22,27)
InChIKeyHIPCFDOXSJAFBS-UHFFFAOYSA-N
XLogP1.39
TPSA121.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide (CID 71949862) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide is CCCCCn1c(-c2ccccc2)nn(C2OC(CO)C(O)C(O)C2NC(C)=O)c1=S.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide?
The InChIKey is HIPCFDOXSJAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-3-4-8-11-24-19(14-9-6-5-7-10-14)23-25(21(24)31)20-16(22-13(2)27)18(29)17(28)15(12-26)30-20/h5-7,9-10,15-18,20,26,28-29H,3-4,8,11-12H2,1-2H3,(H,22,27).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide has a molecular weight of 450.56 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide is sourced from PubChem (CID 71949862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).