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

C26H25N5O3S — CID 42745907

IUPAC4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-17-7-9-21(10-8-17)25(32)27-19(3)24-28-29-26(35-16-20-6-4-5-18(2)15-20)30(24)22-11-13-23(14-12-22)31(33)34/h4-15,19H,16H2,1-3H3,(H,27,32)
InChIKeyBUPQJBMLHJKDHB-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.58
Rot. Bonds8

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

4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 42745907) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID42745907
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-17-7-9-21(10-8-17)25(32)27-19(3)24-28-29-26(35-16-20-6-4-5-18(2)15-20)30(24)22-11-13-23(14-12-22)31(33)34/h4-15,19H,16H2,1-3H3,(H,27,32)
InChIKeyBUPQJBMLHJKDHB-UHFFFAOYSA-N
XLogP5.58
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.58
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-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42659035
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
CID 3956188
4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3541896
4-chloro-N-[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 98418240
4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 4206266
3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide
CID 42745918
1-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
CID 4656341
N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42748662
1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746808
2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 7296871
[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium
CID 7123904
1-(2-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746823

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 42745907) is 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc(C(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is BUPQJBMLHJKDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-17-7-9-21(10-8-17)25(32)27-19(3)24-28-29-26(35-16-20-6-4-5-18(2)15-20)30(24)22-11-13-23(14-12-22)31(33)34/h4-15,19H,16H2,1-3H3,(H,27,32).
What are the key properties of 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 487.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 42745907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).