2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid

C15H17F3N4O3 — CID 67622056

IUPAC2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid
SMILESCC(NCC(=O)O)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4O3/c1-10(20-6-13(23)24)14(25,7-22-9-19-8-21-22)11-2-4-12(5-3-11)15(16,17)18/h2-5,8-10,20,25H,6-7H2,1H3,(H,23,24)
InChIKeyJNNCGDHBLKLDIK-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.25
Rot. Bonds7

About 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid

2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid (PubChem CID 67622056) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid
PubChem CID67622056
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid
SMILESCC(NCC(=O)O)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4O3/c1-10(20-6-13(23)24)14(25,7-22-9-19-8-21-22)11-2-4-12(5-3-11)15(16,17)18/h2-5,8-10,20,25H,6-7H2,1H3,(H,23,24)
InChIKeyJNNCGDHBLKLDIK-UHFFFAOYSA-N
XLogP1.25
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
1-fluoro-1,2-diphenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 150440123
N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide
CID 15669912
N-[3-methyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 122162145
N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 67556562
1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 13491628
4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 15096584
(2R,3R)-2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-(triazol-2-yl)butan-2-ol
CID 10313850
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 54315347
tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate
CID 91373320
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid (CID 67622056) is 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid is CC(NCC(=O)O)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid?
The InChIKey is JNNCGDHBLKLDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-10(20-6-13(23)24)14(25,7-22-9-19-8-21-22)11-2-4-12(5-3-11)15(16,17)18/h2-5,8-10,20,25H,6-7H2,1H3,(H,23,24).
What are the key properties of 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid?
2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid has a molecular weight of 358.32 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid is sourced from PubChem (CID 67622056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).