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

C12H13N3O2S — CID 43148552

IUPAC2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(c1ccccc1)n1cnnc1SCC(=O)O
InChIInChI=1S/C12H13N3O2S/c1-9(10-5-3-2-4-6-10)15-8-13-14-12(15)18-7-11(16)17/h2-6,8-9H,7H2,1H3,(H,16,17)
InChIKeyQYOZPCJEHFRFJI-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.06
Rot. Bonds5

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

2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43148552) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43148552
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(c1ccccc1)n1cnnc1SCC(=O)O
InChIInChI=1S/C12H13N3O2S/c1-9(10-5-3-2-4-6-10)15-8-13-14-12(15)18-7-11(16)17/h2-6,8-9H,7H2,1H3,(H,16,17)
InChIKeyQYOZPCJEHFRFJI-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64641691
2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148549
2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991227
2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120
3-[(3-chlorophenyl)methylsulfanyl]-4-(1-phenylethyl)-1,2,4-triazole
CID 166185333
N-(3,3-diphenylpropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352411
1-(4-phenylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819261
2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54958823
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole
CID 71883680
(3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
CID 166206922

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43148552) is 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(c1ccccc1)n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QYOZPCJEHFRFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-9(10-5-3-2-4-6-10)15-8-13-14-12(15)18-7-11(16)17/h2-6,8-9H,7H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43148552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).