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

C13H14N4O3S — CID 43545709

IUPAC2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C(N)=O)n1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C13H14N4O3S/c1-8(11(14)20)17-12(9-5-3-2-4-6-9)15-16-13(17)21-7-10(18)19/h2-6,8H,7H2,1H3,(H2,14,20)(H,18,19)
InChIKeyXYGIJONYQUYVQT-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.17
Rot. Bonds6

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

2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43545709) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43545709
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C(N)=O)n1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C13H14N4O3S/c1-8(11(14)20)17-12(9-5-3-2-4-6-9)15-16-13(17)21-7-10(18)19/h2-6,8H,7H2,1H3,(H2,14,20)(H,18,19)
InChIKeyXYGIJONYQUYVQT-UHFFFAOYSA-N
XLogP1.17
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47091511
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[4-(2-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409392
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337138
2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392087
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43545709) is 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C(N)=O)n1c(SCC(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XYGIJONYQUYVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8(11(14)20)17-12(9-5-3-2-4-6-9)15-16-13(17)21-7-10(18)19/h2-6,8H,7H2,1H3,(H2,14,20)(H,18,19).
What are the key properties of 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 306.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43545709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).