2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C21H21N5O4S — CID 41001263

IUPAC2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NC[C@H]1CCCO1
InChIInChI=1S/C21H21N5O4S/c27-19(22-13-18-7-4-12-30-18)14-31-21-24-23-20(25(21)16-5-2-1-3-6-16)15-8-10-17(11-9-15)26(28)29/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,27)/t18-/m1/s1
InChIKeyDVBXPMKJYAEZNW-GOSISDBHSA-N
MW439.50 g/mol
LogP3.23
Rot. Bonds8

About 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 41001263) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID41001263
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NC[C@H]1CCCO1
InChIInChI=1S/C21H21N5O4S/c27-19(22-13-18-7-4-12-30-18)14-31-21-24-23-20(25(21)16-5-2-1-3-6-16)15-8-10-17(11-9-15)26(28)29/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,27)/t18-/m1/s1
InChIKeyDVBXPMKJYAEZNW-GOSISDBHSA-N
XLogP3.23
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.23
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

2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 46270136
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2096628
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23736982
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7207660
2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 136824464
2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4286075
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
N-[(4-fluorophenyl)methyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742348
N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742342
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4884261
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 4612847
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 41001263) is 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NC[C@H]1CCCO1.
What is the InChIKey of 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is DVBXPMKJYAEZNW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N5O4S/c27-19(22-13-18-7-4-12-30-18)14-31-21-24-23-20(25(21)16-5-2-1-3-6-16)15-8-10-17(11-9-15)26(28)29/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,27)/t18-/m1/s1.
What are the key properties of 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 439.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41001263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).