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

C13H15N3O2S — CID 43149445

IUPAC2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C(C)c1ccccc1
InChIInChI=1S/C13H15N3O2S/c1-9(11-6-4-3-5-7-11)16-10(2)14-15-13(16)19-8-12(17)18/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeySJODXXOBHIIYLK-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.37
Rot. Bonds5

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

2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43149445) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43149445
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C(C)c1ccccc1
InChIInChI=1S/C13H15N3O2S/c1-9(11-6-4-3-5-7-11)16-10(2)14-15-13(16)19-8-12(17)18/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeySJODXXOBHIIYLK-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149443
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79241971
2-[[4-(1-phenylethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56701404
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43523826
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474743
2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149433

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43149445) is 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1C(C)c1ccccc1.
What is the InChIKey of 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SJODXXOBHIIYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9(11-6-4-3-5-7-11)16-10(2)14-15-13(16)19-8-12(17)18/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 277.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43149445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).