2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

C15H19N5O5S — CID 28947113

IUPAC2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C[C@H](C)O)n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N5O5S/c1-9(21)6-13-17-18-15(19(13)2)26-8-14(22)16-11-5-4-10(25-3)7-12(11)20(23)24/h4-5,7,9,21H,6,8H2,1-3H3,(H,16,22)/t9-/m0/s1
InChIKeyVAXDDOGXGYSAQH-VIFPVBQESA-N
MW381.41 g/mol
LogP1.39
Rot. Bonds8

About 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 28947113) has the molecular formula C15H19N5O5S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID28947113
Molecular FormulaC15H19N5O5S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Name2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C[C@H](C)O)n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N5O5S/c1-9(21)6-13-17-18-15(19(13)2)26-8-14(22)16-11-5-4-10(25-3)7-12(11)20(23)24/h4-5,7,9,21H,6,8H2,1-3H3,(H,16,22)/t9-/m0/s1
InChIKeyVAXDDOGXGYSAQH-VIFPVBQESA-N
XLogP1.39
TPSA132.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[(1R)-1-[5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157443
N-(4-methoxy-2-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817533
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
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N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382931
N-(4-methoxy-2-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008251
2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382993
N-(4-methoxy-2-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3636584
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4560836
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46639292
N-[[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126172790

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 28947113) is 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(C[C@H](C)O)n2C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is VAXDDOGXGYSAQH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N5O5S/c1-9(21)6-13-17-18-15(19(13)2)26-8-14(22)16-11-5-4-10(25-3)7-12(11)20(23)24/h4-5,7,9,21H,6,8H2,1-3H3,(H,16,22)/t9-/m0/s1.
What are the key properties of 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 381.41 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 28947113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).