4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol

C12H16N4O3 — CID 4962670

IUPAC4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol
SMILESNCC(O)C(O)C(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H16N4O3/c13-6-10(17)12(19)11(18)9-7-14-16(15-9)8-4-2-1-3-5-8/h1-5,7,10-12,17-19H,6,13H2
InChIKeyRFLWNLAGEPXFTL-UHFFFAOYSA-N
MW264.29 g/mol
LogP-1.02
Rot. Bonds5

About 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol

4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol (PubChem CID 4962670) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol.

Molecular Properties

Compound Name4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol
PubChem CID4962670
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol
SMILESNCC(O)C(O)C(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H16N4O3/c13-6-10(17)12(19)11(18)9-7-14-16(15-9)8-4-2-1-3-5-8/h1-5,7,10-12,17-19H,6,13H2
InChIKeyRFLWNLAGEPXFTL-UHFFFAOYSA-N
XLogP-1.02
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-1.02
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
1-[2-(2-Fluorophenyl)-2H-1,2,3-triazol-4-yl]-1,2,3,4-butanetetrol
CID 606076
(1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol
CID 7106948
1,2,3,4-Butanetetrol, 1-[2-(2-fluorophenyl)-2H-1,2,3-triazol-4-yl]-, [1R-(1R*,2S*,3R*)]-
CID 186649
4,4,4-Trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol
CID 105104709
5,5,5-Trifluoro-1-(2-phenyltriazol-4-yl)pentan-1-ol
CID 105120646
(1s,2r)-1-(2-Phenyl-2h-1,2,3-triazol-4-yl)propane-1,2,3-triol
CID 244831
2-(2-Phenyltriazol-4-yl)oxolane-3,4-diol
CID 336716
2-Methyl-5-(2-phenyltriazol-4-yl)oxolane-3,4-diol
CID 336718

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol?
The IUPAC name of 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol (CID 4962670) is 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol.
What is the SMILES notation for 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol?
The canonical SMILES for 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol is NCC(O)C(O)C(O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol?
The InChIKey is RFLWNLAGEPXFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c13-6-10(17)12(19)11(18)9-7-14-16(15-9)8-4-2-1-3-5-8/h1-5,7,10-12,17-19H,6,13H2.
What are the key properties of 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol?
4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol has a molecular weight of 264.29 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol is sourced from PubChem (CID 4962670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).