1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one

C19H18FN7O2 — CID 155562450

IUPAC1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one
SMILESC[C@@H](n1nnn(-c2ccc(F)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H18FN7O2/c1-14(26-18(28)27(24-23-26)17-9-7-16(20)8-10-17)19(29,11-25-13-21-12-22-25)15-5-3-2-4-6-15/h2-10,12-14,29H,11H2,1H3/t14-,19-/m1/s1
InChIKeyHWEKXXJQCVKQBR-AUUYWEPGSA-N
MW395.40 g/mol
LogP1.31
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one

1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one (PubChem CID 155562450) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one
PubChem CID155562450
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one
SMILESC[C@@H](n1nnn(-c2ccc(F)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H18FN7O2/c1-14(26-18(28)27(24-23-26)17-9-7-16(20)8-10-17)19(29,11-25-13-21-12-22-25)15-5-3-2-4-6-15/h2-10,12-14,29H,11H2,1H3/t14-,19-/m1/s1
InChIKeyHWEKXXJQCVKQBR-AUUYWEPGSA-N
XLogP1.31
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one (CID 155562450) is 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one is C[C@@H](n1nnn(-c2ccc(F)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one?
The InChIKey is HWEKXXJQCVKQBR-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H18FN7O2/c1-14(26-18(28)27(24-23-26)17-9-7-16(20)8-10-17)19(29,11-25-13-21-12-22-25)15-5-3-2-4-6-15/h2-10,12-14,29H,11H2,1H3/t14-,19-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one?
1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one has a molecular weight of 395.40 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-one is sourced from PubChem (CID 155562450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).