N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C20H21N5O3S — CID 124549156

IUPACN-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C20H21N5O3S/c1-3-24-18(14(2)21-19(26)16-7-5-4-6-8-16)22-23-20(24)29-13-15-9-11-17(12-10-15)25(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,26)/t14-/m1/s1
InChIKeyKBIPLOLALBXHSY-CQSZACIVSA-N
MW411.49 g/mol
LogP3.99
Rot. Bonds8

About N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 124549156) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID124549156
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C20H21N5O3S/c1-3-24-18(14(2)21-19(26)16-7-5-4-6-8-16)22-23-20(24)29-13-15-9-11-17(12-10-15)25(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,26)/t14-/m1/s1
InChIKeyKBIPLOLALBXHSY-CQSZACIVSA-N
XLogP3.99
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 ≤ 53.99
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

3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124548647
N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126357335
N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 2966202
N-[(1R)-1-[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126137798
N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549096
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 3642191
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2194302
N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124552034
N-[(1R)-1-[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 41020043
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126356665
2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 2981943
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144854

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 124549156) is N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is KBIPLOLALBXHSY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-3-24-18(14(2)21-19(26)16-7-5-4-6-8-16)22-23-20(24)29-13-15-9-11-17(12-10-15)25(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,26)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 411.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 124549156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).