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

C24H27N5O3S — CID 42746322

IUPACN-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide
SMILESCc1cccc(CSc2nnc(CNC(=O)C3CCCCC3)n2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H27N5O3S/c1-17-6-5-7-18(14-17)16-33-24-27-26-22(15-25-23(30)19-8-3-2-4-9-19)28(24)20-10-12-21(13-11-20)29(31)32/h5-7,10-14,19H,2-4,8-9,15-16H2,1H3,(H,25,30)
InChIKeyMJGMSQPLPJGLII-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.97
Rot. Bonds8

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

N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide (PubChem CID 42746322) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide
PubChem CID42746322
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC NameN-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide
SMILESCc1cccc(CSc2nnc(CNC(=O)C3CCCCC3)n2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H27N5O3S/c1-17-6-5-7-18(14-17)16-33-24-27-26-22(15-25-23(30)19-8-3-2-4-9-19)28(24)20-10-12-21(13-11-20)29(31)32/h5-7,10-14,19H,2-4,8-9,15-16H2,1H3,(H,25,30)
InChIKeyMJGMSQPLPJGLII-UHFFFAOYSA-N
XLogP4.97
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.97
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-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanecarboxamide
CID 4555167
1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 42746916
1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 4570566
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 42750625
2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide
CID 42746332
4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 5178185
4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3964962
[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium
CID 7123904
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 42746889
N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 3349121
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 3284027
N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide
CID 4311412

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide (CID 42746322) is N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide is Cc1cccc(CSc2nnc(CNC(=O)C3CCCCC3)n2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide?
The InChIKey is MJGMSQPLPJGLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-17-6-5-7-18(14-17)16-33-24-27-26-22(15-25-23(30)19-8-3-2-4-9-19)28(24)20-10-12-21(13-11-20)29(31)32/h5-7,10-14,19H,2-4,8-9,15-16H2,1H3,(H,25,30).
What are the key properties of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide?
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide has a molecular weight of 465.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 42746322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).