1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide

C9H15N5O4 — CID 57368657

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nc(C)n(C2OC(CO)C(O)C2O)n1
InChIInChI=1S/C9H15N5O4/c1-3-12-8(7(10)11)13-14(3)9-6(17)5(16)4(2-15)18-9/h4-6,9,15-17H,2H2,1H3,(H3,10,11)
InChIKeyPSBNQEUGRUTGIT-UHFFFAOYSA-N
MW257.25 g/mol
LogP-2.52
Rot. Bonds3

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide (PubChem CID 57368657) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide
PubChem CID57368657
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nc(C)n(C2OC(CO)C(O)C2O)n1
InChIInChI=1S/C9H15N5O4/c1-3-12-8(7(10)11)13-14(3)9-6(17)5(16)4(2-15)18-9/h4-6,9,15-17H,2H2,1H3,(H3,10,11)
InChIKeyPSBNQEUGRUTGIT-UHFFFAOYSA-N
XLogP-2.52
TPSA150.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46783251
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide;hydrochloride
CID 163285433
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 129147604
1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 123424834
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)-1,2,4-triazole-3-carboxamide
CID 25224201
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-(4-fluorophenyl)ethenyl]-1,2,4-triazole-3-carboxamide
CID 127049315
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
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
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide (CID 57368657) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide is [H]/N=C(\N)c1nc(C)n(C2OC(CO)C(O)C2O)n1.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide?
The InChIKey is PSBNQEUGRUTGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c1-3-12-8(7(10)11)13-14(3)9-6(17)5(16)4(2-15)18-9/h4-6,9,15-17H,2H2,1H3,(H3,10,11).
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide?
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide has a molecular weight of 257.25 g/mol, XLogP of -2.52, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide is sourced from PubChem (CID 57368657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).