(1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol

C12H15N3O4 — CID 7106948

IUPAC(1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3O4/c16-7-10(17)12(19)11(18)9-6-13-15(14-9)8-4-2-1-3-5-8/h1-6,10-12,16-19H,7H2/t10-,11-,12-/m1/s1
InChIKeyJNMUJXXKLZFAIT-IJLUTSLNSA-N
MW265.27 g/mol
LogP-0.99
Rot. Bonds5

About (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol

(1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol (PubChem CID 7106948) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol
PubChem CID7106948
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3O4/c16-7-10(17)12(19)11(18)9-6-13-15(14-9)8-4-2-1-3-5-8/h1-6,10-12,16-19H,7H2/t10-,11-,12-/m1/s1
InChIKeyJNMUJXXKLZFAIT-IJLUTSLNSA-N
XLogP-0.99
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2-phenyl-2H-1,2,3-triazol-4-yl)methanol
CID 707096
1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3,4-tetrol
CID 228106
(1R,2S,3R)-4-amino-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3-triol
CID 7129404
(1R)-1-(2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-ol
CID 145915711
(2-(4-Fluorophenyl)-2h-1,2,3-triazole-4-yl)methanol
CID 44819389
4-amino-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3-triol
CID 4962670
1-[2-(2-Fluorophenyl)-2H-1,2,3-triazol-4-yl]-1,2,3,4-butanetetrol
CID 606076
2-(Hydroxymethyl)-5-(2-phenyltriazol-4-yl)oxolane-3,4-diol
CID 336717
1,3,4-trihydroxy-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butan-2-yl hexopyranoside
CID 347317
(2R,3S,4S,5R)-2-(2-phenyltriazol-4-yl)oxane-3,4,5-triol
CID 11482794
(2R,3S,4R,5R)-2-(2-phenyltriazol-4-yl)oxane-3,4,5-triol
CID 90960948
1,2,3,4-Butanetetrol, 1-[2-(2-fluorophenyl)-2H-1,2,3-triazol-4-yl]-, [1R-(1R*,2S*,3R*)]-
CID 186649

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol (CID 7106948) is (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol?
The InChIKey is JNMUJXXKLZFAIT-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-7-10(17)12(19)11(18)9-6-13-15(14-9)8-4-2-1-3-5-8/h1-6,10-12,16-19H,7H2/t10-,11-,12-/m1/s1.
What are the key properties of (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol?
(1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol has a molecular weight of 265.27 g/mol, XLogP of -0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 7106948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).