(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C14H16ClN3O3S — CID 864388

IUPAC(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)O
InChIInChI=1S/C14H16ClN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9(2)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyFEBDGXACJXPDSC-VIFPVBQESA-N
MW341.82 g/mol
LogP3.10
Rot. Bonds7

About (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 864388) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID864388
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)O
InChIInChI=1S/C14H16ClN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9(2)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyFEBDGXACJXPDSC-VIFPVBQESA-N
XLogP3.10
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40649977
(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6971992
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154874
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 1154879
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3644984
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3170260
N-(4-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633639
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3572444
3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78764551
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1135025

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 864388) is (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is FEBDGXACJXPDSC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9(2)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 341.82 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 864388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).