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

C13H16N4O2S — CID 4851769

IUPAC2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cc1nnc(SCC(=O)O)n1N)c1ccccc1
InChIInChI=1S/C13H16N4O2S/c1-9(10-5-3-2-4-6-10)7-11-15-16-13(17(11)14)20-8-12(18)19/h2-6,9H,7-8,14H2,1H3,(H,18,19)
InChIKeyVJNDRUPCXMUATP-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.51
Rot. Bonds6

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

2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 4851769) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID4851769
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cc1nnc(SCC(=O)O)n1N)c1ccccc1
InChIInChI=1S/C13H16N4O2S/c1-9(10-5-3-2-4-6-10)7-11-15-16-13(17(11)14)20-8-12(18)19/h2-6,9H,7-8,14H2,1H3,(H,18,19)
InChIKeyVJNDRUPCXMUATP-UHFFFAOYSA-N
XLogP1.51
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-Amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4835327
2-[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-ylthio]acetamide
CID 6465714
2-{[4-amino-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 654934
2-((4-Amino-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 662700
3-Cyclohexyl-5-(phenylmethylthio)-1,2,4-triazol-4-amine
CID 937801
2-[[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]thio]acetic acid methyl ester
CID 6469195
methyl {[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 6469441
2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 362210
[(5-Benzyl-4-ethyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 762206
(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid isopropyl ester
CID 937934
3-(2-Phenylethyl)-5-prop-2-enylthio-1,2,4-triazole-4-ylamine
CID 4767435
US10252984, Table 2.45
CID 28693179

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 4851769) is 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(Cc1nnc(SCC(=O)O)n1N)c1ccccc1.
What is the InChIKey of 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VJNDRUPCXMUATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9(10-5-3-2-4-6-10)7-11-15-16-13(17(11)14)20-8-12(18)19/h2-6,9H,7-8,14H2,1H3,(H,18,19).
What are the key properties of 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4851769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).