(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C20H21N3O3S — CID 2292287

IUPAC(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1ccccc1OCc1nnc(S[C@H](C)C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-14-8-6-7-11-17(14)26-13-18-21-22-20(27-15(2)19(24)25)23(18)12-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyQOTNSWYKEAGHQI-OAHLLOKOSA-N
MW383.47 g/mol
LogP3.78
Rot. Bonds8

About (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 2292287) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID2292287
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1ccccc1OCc1nnc(S[C@H](C)C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-14-8-6-7-11-17(14)26-13-18-21-22-20(27-15(2)19(24)25)23(18)12-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyQOTNSWYKEAGHQI-OAHLLOKOSA-N
XLogP3.78
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2917898
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6978187
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
(2S)-N-benzyl-2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1151406
(2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1256889
2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2979398
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163487
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864388
N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014872
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1153808
4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 1163462

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 2292287) is (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)O)n1Cc1ccccc1.
What is the InChIKey of (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is QOTNSWYKEAGHQI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-8-6-7-11-17(14)26-13-18-21-22-20(27-15(2)19(24)25)23(18)12-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 2292287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).