1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol

C12H14FN3O4 — CID 606076

IUPAC1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol
SMILESOCC(O)C(O)C(O)c1cnn(-c2ccccc2F)n1
InChIInChI=1S/C12H14FN3O4/c13-7-3-1-2-4-9(7)16-14-5-8(15-16)11(19)12(20)10(18)6-17/h1-5,10-12,17-20H,6H2
InChIKeyGUACULBKHHAZAP-UHFFFAOYSA-N
MW283.26 g/mol
LogP-0.85
Rot. Bonds5

About 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol

1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol (PubChem CID 606076) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol
PubChem CID606076
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol
SMILESOCC(O)C(O)C(O)c1cnn(-c2ccccc2F)n1
InChIInChI=1S/C12H14FN3O4/c13-7-3-1-2-4-9(7)16-14-5-8(15-16)11(19)12(20)10(18)6-17/h1-5,10-12,17-20H,6H2
InChIKeyGUACULBKHHAZAP-UHFFFAOYSA-N
XLogP-0.85
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.85
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
[2-(2,5-Difluorophenyl)triazol-4-yl]methanol
CID 156370637
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
(1R,2S,3R)-1-(2-phenyltriazol-4-yl)butane-1,2,3,4-tetrol
CID 7106948
(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol?
The IUPAC name of 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol (CID 606076) is 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol is OCC(O)C(O)C(O)c1cnn(-c2ccccc2F)n1.
What is the InChIKey of 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol?
The InChIKey is GUACULBKHHAZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-7-3-1-2-4-9(7)16-14-5-8(15-16)11(19)12(20)10(18)6-17/h1-5,10-12,17-20H,6H2.
What are the key properties of 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol?
1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol has a molecular weight of 283.26 g/mol, XLogP of -0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)triazol-4-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 606076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).