1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate

C16H26N4O7 — CID 174530772

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate
SMILESC=COC(=O)CCCCC.NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C8H12N4O5.C8H14O2/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;1-3-5-6-7-8(9)10-4-2/h2-5,8,13-15H,1H2,(H2,9,16);4H,2-3,5-7H2,1H3/t3-,4-,5-,8-;/m1./s1
InChIKeyCPOPUKSICBJLMY-UHSSARMYSA-N
MW386.41 g/mol
LogP-0.76
Rot. Bonds8

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate (PubChem CID 174530772) has the molecular formula C16H26N4O7 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate
PubChem CID174530772
Molecular FormulaC16H26N4O7
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate
SMILESC=COC(=O)CCCCC.NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C8H12N4O5.C8H14O2/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;1-3-5-6-7-8(9)10-4-2/h2-5,8,13-15H,1H2,(H2,9,16);4H,2-3,5-7H2,1H3/t3-,4-,5-,8-;/m1./s1
InChIKeyCPOPUKSICBJLMY-UHSSARMYSA-N
XLogP-0.76
TPSA170.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
[(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate
CID 24970026
N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46875944
[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
CID 165341803
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione
CID 5274283
1-[(3R,4S,5R)-3,4-dihydroxy-5-(methanesulfonamidomethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481932

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate (CID 174530772) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate is C=COC(=O)CCCCC.NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate?
The InChIKey is CPOPUKSICBJLMY-UHSSARMYSA-N. The full InChI is InChI=1S/C8H12N4O5.C8H14O2/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;1-3-5-6-7-8(9)10-4-2/h2-5,8,13-15H,1H2,(H2,9,16);4H,2-3,5-7H2,1H3/t3-,4-,5-,8-;/m1./s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate has a molecular weight of 386.41 g/mol, XLogP of -0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate is sourced from PubChem (CID 174530772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).