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

C32H29N5O4S — CID 3645370

IUPAC3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
SMILESCOc1cccc(C(=O)NC(Cc2ccccc2)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C32H29N5O4S/c1-22-8-6-11-24(18-22)21-42-32-35-34-30(36(32)26-14-16-27(17-15-26)37(39)40)29(19-23-9-4-3-5-10-23)33-31(38)25-12-7-13-28(20-25)41-2/h3-18,20,29H,19,21H2,1-2H3,(H,33,38)
InChIKeyDETXYQPRXNIDOD-UHFFFAOYSA-N
MW579.68 g/mol
LogP6.50
Rot. Bonds11

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

3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (PubChem CID 3645370) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
PubChem CID3645370
Molecular FormulaC32H29N5O4S
Molecular Weight579.68 g/mol
Exact Mass579.19
IUPAC Name3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
SMILESCOc1cccc(C(=O)NC(Cc2ccccc2)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C32H29N5O4S/c1-22-8-6-11-24(18-22)21-42-32-35-34-30(36(32)26-14-16-27(17-15-26)37(39)40)29(19-23-9-4-3-5-10-23)33-31(38)25-12-7-13-28(20-25)41-2/h3-18,20,29H,19,21H2,1-2H3,(H,33,38)
InChIKeyDETXYQPRXNIDOD-UHFFFAOYSA-N
XLogP6.50
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
CID 42746692
3-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 4519304
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
2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 5027128
2-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3303557
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide
CID 42748697
4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 3953971
1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42747035
3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 5019085
1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 4004931
4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745907

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The IUPAC name of 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (CID 3645370) is 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is COc1cccc(C(=O)NC(Cc2ccccc2)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The InChIKey is DETXYQPRXNIDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-22-8-6-11-24(18-22)21-42-32-35-34-30(36(32)26-14-16-27(17-15-26)37(39)40)29(19-23-9-4-3-5-10-23)33-31(38)25-12-7-13-28(20-25)41-2/h3-18,20,29H,19,21H2,1-2H3,(H,33,38).
What are the key properties of 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide has a molecular weight of 579.68 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is sourced from PubChem (CID 3645370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).