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

C18H16N4O5S — CID 1143799

IUPAC(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H](Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)O
InChIInChI=1S/C18H16N4O5S/c1-12(17(23)24)28-18-20-19-16(21(18)13-5-3-2-4-6-13)11-27-15-9-7-14(8-10-15)22(25)26/h2-10,12H,11H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyIVVDFOIISIAHAA-GFCCVEGCSA-N
MW400.42 g/mol
LogP3.32
Rot. Bonds8

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

(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 1143799) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID1143799
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H](Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)O
InChIInChI=1S/C18H16N4O5S/c1-12(17(23)24)28-18-20-19-16(21(18)13-5-3-2-4-6-13)11-27-15-9-7-14(8-10-15)22(25)26/h2-10,12H,11H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyIVVDFOIISIAHAA-GFCCVEGCSA-N
XLogP3.32
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 1163882
(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40614363
2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1079547
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3700272
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3168531
N-(4-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137594
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 2921501
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1281681

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 1143799) is (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is C[C@@H](Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is IVVDFOIISIAHAA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-12(17(23)24)28-18-20-19-16(21(18)13-5-3-2-4-6-13)11-27-15-9-7-14(8-10-15)22(25)26/h2-10,12H,11H2,1H3,(H,23,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 400.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 1143799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).