N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide

C23H27N5O3S — CID 126357335

IUPACN-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C23H27N5O3S/c1-5-27-21(20(15(2)3)24-22(29)18-10-6-16(4)7-11-18)25-26-23(27)32-14-17-8-12-19(13-9-17)28(30)31/h6-13,15,20H,5,14H2,1-4H3,(H,24,29)/t20-/m0/s1
InChIKeyVBBAUVIZLIRJRA-FQEVSTJZSA-N
MW453.57 g/mol
LogP4.93
Rot. Bonds9

About N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide

N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 126357335) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID126357335
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C23H27N5O3S/c1-5-27-21(20(15(2)3)24-22(29)18-10-6-16(4)7-11-18)25-26-23(27)32-14-17-8-12-19(13-9-17)28(30)31/h6-13,15,20H,5,14H2,1-4H3,(H,24,29)/t20-/m0/s1
InChIKeyVBBAUVIZLIRJRA-FQEVSTJZSA-N
XLogP4.93
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.93
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

N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 25407119
N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549096
N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124549156
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126145020
N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 2966202
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124548647
3-methyl-N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 4291989
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 3642191
3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359106
N-[(1R)-1-[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 41020043
N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 3498232
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161293

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (CID 126357335) is N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is VBBAUVIZLIRJRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-5-27-21(20(15(2)3)24-22(29)18-10-6-16(4)7-11-18)25-26-23(27)32-14-17-8-12-19(13-9-17)28(30)31/h6-13,15,20H,5,14H2,1-4H3,(H,24,29)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 453.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 126357335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).