2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid

C15H18F2N4O3 — CID 18404025

IUPAC2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(O)c1nnn(-c2cc(F)ccc2F)c1N
InChIInChI=1S/C15H18F2N4O3/c1-15(2,3)10(14(23)24)12(22)11-13(18)21(20-19-11)9-6-7(16)4-5-8(9)17/h4-6,10,12,22H,18H2,1-3H3,(H,23,24)
InChIKeyWQEJBQHMANKNRB-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.91
Rot. Bonds4

About 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid

2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid (PubChem CID 18404025) has the molecular formula C15H18F2N4O3 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid
PubChem CID18404025
Molecular FormulaC15H18F2N4O3
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(O)c1nnn(-c2cc(F)ccc2F)c1N
InChIInChI=1S/C15H18F2N4O3/c1-15(2,3)10(14(23)24)12(22)11-13(18)21(20-19-11)9-6-7(16)4-5-8(9)17/h4-6,10,12,22H,18H2,1-3H3,(H,23,24)
InChIKeyWQEJBQHMANKNRB-UHFFFAOYSA-N
XLogP1.91
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558
3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62396639
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
CID 56768812
1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43555831
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 137284982
1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea
CID 42684906
(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927182
3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353651

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid (CID 18404025) is 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(O)c1nnn(-c2cc(F)ccc2F)c1N.
What is the InChIKey of 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid?
The InChIKey is WQEJBQHMANKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3/c1-15(2,3)10(14(23)24)12(22)11-13(18)21(20-19-11)9-6-7(16)4-5-8(9)17/h4-6,10,12,22H,18H2,1-3H3,(H,23,24).
What are the key properties of 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid?
2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid has a molecular weight of 340.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 18404025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).