2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid

C10H15F3N4O2S — CID 170770012

IUPAC2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(n1nccn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3N4O2S/c11-10(12,13)8(17-15-3-4-16-17)2-6-20-5-1-7(14)9(18)19/h3-4,7-8H,1-2,5-6,14H2,(H,18,19)
InChIKeyBVAYHHVUEMHAQZ-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.31
Rot. Bonds8

About 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid (PubChem CID 170770012) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid
PubChem CID170770012
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(n1nccn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3N4O2S/c11-10(12,13)8(17-15-3-4-16-17)2-6-20-5-1-7(14)9(18)19/h3-4,7-8H,1-2,5-6,14H2,(H,18,19)
InChIKeyBVAYHHVUEMHAQZ-UHFFFAOYSA-N
XLogP1.31
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate
CID 170770578
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
CID 170770489
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
CID 60929875
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid (CID 170770012) is 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid is NC(CCSCCC(n1nccn1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid?
The InChIKey is BVAYHHVUEMHAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c11-10(12,13)8(17-15-3-4-16-17)2-6-20-5-1-7(14)9(18)19/h3-4,7-8H,1-2,5-6,14H2,(H,18,19).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid has a molecular weight of 312.32 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).