2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H14N4O2S — CID 64573255

IUPAC2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1CCc1ccccc1
InChIInChI=1S/C12H14N4O2S/c13-11-14-15-12(19-8-10(17)18)16(11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,14)(H,17,18)
InChIKeyLPTJFLDZRORIFZ-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.28
Rot. Bonds6

About 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573255) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573255
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1CCc1ccccc1
InChIInChI=1S/C12H14N4O2S/c13-11-14-15-12(19-8-10(17)18)16(11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,14)(H,17,18)
InChIKeyLPTJFLDZRORIFZ-UHFFFAOYSA-N
XLogP1.28
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573474
2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573041
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
4-(2-phenylethyl)-1,2,4-triazole-3,5-diamine
CID 175917505
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-[2-(5-bromothiophen-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114139711
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913
2-[[5-amino-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572197
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114129813
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573255) is 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LPTJFLDZRORIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-11-14-15-12(19-8-10(17)18)16(11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,14)(H,17,18).
What are the key properties of 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 278.34 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).