2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid

C16H17F2N7O3 — CID 146681612

IUPAC2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1)C(=O)O
InChIInChI=1S/C16H17F2N7O3/c17-10-1-2-12(13(18)3-10)16(28,7-25-9-20-8-21-25)6-24-5-11(22-23-24)4-14(19)15(26)27/h1-3,5,8-9,14,28H,4,6-7,19H2,(H,26,27)
InChIKeyHXMTXUIDCBBZCM-UHFFFAOYSA-N
MW393.35 g/mol
LogP-0.31
Rot. Bonds8

About 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid (PubChem CID 146681612) has the molecular formula C16H17F2N7O3 and a molecular weight of 393.35 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid
PubChem CID146681612
Molecular FormulaC16H17F2N7O3
Molecular Weight393.35 g/mol
Exact Mass393.14
IUPAC Name2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1)C(=O)O
InChIInChI=1S/C16H17F2N7O3/c17-10-1-2-12(13(18)3-10)16(28,7-25-9-20-8-21-25)6-24-5-11(22-23-24)4-14(19)15(26)27/h1-3,5,8-9,14,28H,4,6-7,19H2,(H,26,27)
InChIKeyHXMTXUIDCBBZCM-UHFFFAOYSA-N
XLogP-0.31
TPSA144.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-difluorophenyl)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 78322012
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174750
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667671
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174805
2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175009522
(1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one
CID 78321705
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid (CID 146681612) is 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid is NC(Cc1cn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid?
The InChIKey is HXMTXUIDCBBZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N7O3/c17-10-1-2-12(13(18)3-10)16(28,7-25-9-20-8-21-25)6-24-5-11(22-23-24)4-14(19)15(26)27/h1-3,5,8-9,14,28H,4,6-7,19H2,(H,26,27).
What are the key properties of 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid has a molecular weight of 393.35 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 146681612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).