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

C22H25N5O3S — CID 3256321

IUPACN-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide
SMILESCCCC(=O)NC(C)c1nnc(SCc2ccccc2C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O3S/c1-4-7-20(28)23-16(3)21-24-25-22(31-14-17-9-6-5-8-15(17)2)26(21)18-10-12-19(13-11-18)27(29)30/h5-6,8-13,16H,4,7,14H2,1-3H3,(H,23,28)
InChIKeyGNMMPIKCXFHLIL-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.75
Rot. Bonds9

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

N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide (PubChem CID 3256321) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide
PubChem CID3256321
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide
SMILESCCCC(=O)NC(C)c1nnc(SCc2ccccc2C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O3S/c1-4-7-20(28)23-16(3)21-24-25-22(31-14-17-9-6-5-8-15(17)2)26(21)18-10-12-19(13-11-18)27(29)30/h5-6,8-13,16H,4,7,14H2,1-3H3,(H,23,28)
InChIKeyGNMMPIKCXFHLIL-UHFFFAOYSA-N
XLogP4.75
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.75
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-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide
CID 4222116
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide
CID 3990357
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopropanecarboxamide
CID 3524102
4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3541896
N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
CID 5205693
3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 5133381
3,3-dimethyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 1064935
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
CID 3970945
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 42756185
1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 42756190
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42745886
ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
CID 3294064

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide?
The IUPAC name of N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide (CID 3256321) is N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide.
What is the SMILES notation for N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide?
The canonical SMILES for N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide is CCCC(=O)NC(C)c1nnc(SCc2ccccc2C)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide?
The InChIKey is GNMMPIKCXFHLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-7-20(28)23-16(3)21-24-25-22(31-14-17-9-6-5-8-15(17)2)26(21)18-10-12-19(13-11-18)27(29)30/h5-6,8-13,16H,4,7,14H2,1-3H3,(H,23,28).
What are the key properties of N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide?
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide has a molecular weight of 439.54 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide is sourced from PubChem (CID 3256321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).