(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide

C20H21N5O3S — CID 7681734

IUPAC(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O3S/c1-3-24-18(13-15-9-5-4-6-10-15)22-23-20(24)29-14(2)19(26)21-16-11-7-8-12-17(16)25(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,26)/t14-/m1/s1
InChIKeyHPYIMCDQGPOCQX-CQSZACIVSA-N
MW411.49 g/mol
LogP3.92
Rot. Bonds8

About (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide

(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 7681734) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID7681734
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O3S/c1-3-24-18(13-15-9-5-4-6-10-15)22-23-20(24)29-14(2)19(26)21-16-11-7-8-12-17(16)25(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,26)/t14-/m1/s1
InChIKeyHPYIMCDQGPOCQX-CQSZACIVSA-N
XLogP3.92
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369171
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7681690
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41096144
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 7681739
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 45020890
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 16513812
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 8723313
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7895190
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 51139539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (CID 7681734) is (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is HPYIMCDQGPOCQX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-3-24-18(13-15-9-5-4-6-10-15)22-23-20(24)29-14(2)19(26)21-16-11-7-8-12-17(16)25(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 411.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 7681734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).