2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

C23H27N5O4S — CID 126351002

IUPAC2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1C
InChIInChI=1S/C23H27N5O4S/c1-15-13-18(28(30)31)9-10-19(15)24-22(29)14-33-23-26-25-21(27(23)3)7-5-6-17-8-11-20(32-4)16(2)12-17/h8-13H,5-7,14H2,1-4H3,(H,24,29)
InChIKeyLDWVYTVIGXIRQY-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.25
Rot. Bonds10

About 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 126351002) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID126351002
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1C
InChIInChI=1S/C23H27N5O4S/c1-15-13-18(28(30)31)9-10-19(15)24-22(29)14-33-23-26-25-21(27(23)3)7-5-6-17-8-11-20(32-4)16(2)12-17/h8-13H,5-7,14H2,1-4H3,(H,24,29)
InChIKeyLDWVYTVIGXIRQY-UHFFFAOYSA-N
XLogP4.25
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.25
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

2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2205368
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363012
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4560836
2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350430
2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3138541
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3168765
4-methoxy-N-[2-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3418705
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18085329
2-chloro-N-[[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360843
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3190012
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3505023
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3137616

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 126351002) is 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1C.
What is the InChIKey of 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is LDWVYTVIGXIRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-15-13-18(28(30)31)9-10-19(15)24-22(29)14-33-23-26-25-21(27(23)3)7-5-6-17-8-11-20(32-4)16(2)12-17/h8-13H,5-7,14H2,1-4H3,(H,24,29).
What are the key properties of 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 469.57 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 126351002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).