(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C21H22N3O3S- — CID 7119987

IUPAC(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCc1ccc(OCc2nnc(S[C@@H](C)C(=O)[O-])n2CCc2ccccc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-8-10-18(11-9-15)27-14-19-22-23-21(28-16(2)20(25)26)24(19)13-12-17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,25,26)/p-1/t16-/m0/s1
InChIKeyTWCNVRSZPVYSLC-INIZCTEOSA-M
MW396.49 g/mol
LogP2.64
Rot. Bonds9

About (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 7119987) has the molecular formula C21H22N3O3S- and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID7119987
Molecular FormulaC21H22N3O3S-
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCc1ccc(OCc2nnc(S[C@@H](C)C(=O)[O-])n2CCc2ccccc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-8-10-18(11-9-15)27-14-19-22-23-21(28-16(2)20(25)26)24(19)13-12-17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,25,26)/p-1/t16-/m0/s1
InChIKeyTWCNVRSZPVYSLC-INIZCTEOSA-M
XLogP2.64
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

(2R)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6969982
N-methyl-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154728
(2S)-N-benzyl-2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1151406
(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6971992
3-methylsulfanyl-5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 862404
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3168002
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811356
N-cyclopropyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42988345
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2917898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 7119987) is (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)[O-])n2CCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is TWCNVRSZPVYSLC-INIZCTEOSA-M. The full InChI is InChI=1S/C21H23N3O3S/c1-15-8-10-18(11-9-15)27-14-19-22-23-21(28-16(2)20(25)26)24(19)13-12-17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,25,26)/p-1/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 396.49 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 7119987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).