N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide

C12H21N5O4 — CID 46875944

IUPACN'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
SMILESCCCC/N=C(\N)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C12H21N5O4/c1-2-3-4-14-10(13)11-15-6-17(16-11)12-9(20)8(19)7(5-18)21-12/h6-9,12,18-20H,2-5H2,1H3,(H2,13,14)/t7-,8-,9-,12?/m1/s1
InChIKeyOFTZWLYGPKNBJC-RNRLFLAJSA-N
MW299.33 g/mol
LogP-1.61
Rot. Bonds6

About N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide

N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide (PubChem CID 46875944) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide.

Molecular Properties

Compound NameN'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
PubChem CID46875944
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC NameN'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
SMILESCCCC/N=C(\N)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C12H21N5O4/c1-2-3-4-14-10(13)11-15-6-17(16-11)12-9(20)8(19)7(5-18)21-12/h6-9,12,18-20H,2-5H2,1H3,(H2,13,14)/t7-,8-,9-,12?/m1/s1
InChIKeyOFTZWLYGPKNBJC-RNRLFLAJSA-N
XLogP-1.61
TPSA139.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide?
The IUPAC name of N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide (CID 46875944) is N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide.
What is the SMILES notation for N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide?
The canonical SMILES for N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide is CCCC/N=C(\N)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide?
The InChIKey is OFTZWLYGPKNBJC-RNRLFLAJSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-2-3-4-14-10(13)11-15-6-17(16-11)12-9(20)8(19)7(5-18)21-12/h6-9,12,18-20H,2-5H2,1H3,(H2,13,14)/t7-,8-,9-,12?/m1/s1.
What are the key properties of N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide?
N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide has a molecular weight of 299.33 g/mol, XLogP of -1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide is sourced from PubChem (CID 46875944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).