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

C14H17N3O2S — CID 29075231

IUPAC2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-2-12-15-16-14(20-10-13(18)19)17(12)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,18,19)
InChIKeyCFYXHRIZTNXNFV-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.26
Rot. Bonds7

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

2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075231) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075231
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-2-12-15-16-14(20-10-13(18)19)17(12)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,18,19)
InChIKeyCFYXHRIZTNXNFV-UHFFFAOYSA-N
XLogP2.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-ethyl-4-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60914108
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2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474640
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80689371
2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63240226
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246
2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075231) is 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CFYXHRIZTNXNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-12-15-16-14(20-10-13(18)19)17(12)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).