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

C20H18F3N7O2 — CID 155550319

IUPAC1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESC[C@@H](n1nnn(-c2ccc(C(F)(F)F)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C20H18F3N7O2/c1-14(19(32,11-28-13-24-12-25-28)15-5-3-2-4-6-15)29-18(31)30(27-26-29)17-9-7-16(8-10-17)20(21,22)23/h2-10,12-14,32H,11H2,1H3/t14-,19-/m1/s1
InChIKeyOIBBAJNAUYBMOC-AUUYWEPGSA-N
MW445.41 g/mol
LogP2.19
Rot. Bonds6

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

1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one (PubChem CID 155550319) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one
PubChem CID155550319
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESC[C@@H](n1nnn(-c2ccc(C(F)(F)F)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C20H18F3N7O2/c1-14(19(32,11-28-13-24-12-25-28)15-5-3-2-4-6-15)29-18(31)30(27-26-29)17-9-7-16(8-10-17)20(21,22)23/h2-10,12-14,32H,11H2,1H3/t14-,19-/m1/s1
InChIKeyOIBBAJNAUYBMOC-AUUYWEPGSA-N
XLogP2.19
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one (CID 155550319) is 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one is C[C@@H](n1nnn(-c2ccc(C(F)(F)F)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccccc1.
What is the InChIKey of 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one?
The InChIKey is OIBBAJNAUYBMOC-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-14(19(32,11-28-13-24-12-25-28)15-5-3-2-4-6-15)29-18(31)30(27-26-29)17-9-7-16(8-10-17)20(21,22)23/h2-10,12-14,32H,11H2,1H3/t14-,19-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one?
1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one has a molecular weight of 445.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-hydroxy-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(trifluoromethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 155550319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).