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

C17H14N4O5S — CID 3140051

IUPAC2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C17H14N4O5S/c22-16(23)11-27-17-19-18-15(20(17)12-4-2-1-3-5-12)10-26-14-8-6-13(7-9-14)21(24)25/h1-9H,10-11H2,(H,22,23)
InChIKeyGUPOHRAUFBNFBJ-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.93
Rot. Bonds8

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

2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 3140051) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID3140051
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C17H14N4O5S/c22-16(23)11-27-17-19-18-15(20(17)12-4-2-1-3-5-12)10-26-14-8-6-13(7-9-14)21(24)25/h1-9H,10-11H2,(H,22,23)
InChIKeyGUPOHRAUFBNFBJ-UHFFFAOYSA-N
XLogP2.93
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 3140051) is 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GUPOHRAUFBNFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c22-16(23)11-27-17-19-18-15(20(17)12-4-2-1-3-5-12)10-26-14-8-6-13(7-9-14)21(24)25/h1-9H,10-11H2,(H,22,23).
What are the key properties of 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 386.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3140051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).