2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

C18H18N6O4S — CID 55432169

IUPAC2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O4S/c1-12-3-8-15(16(9-12)24(26)27)19-17(25)11-29-18-20-21-22-23(18)10-13-4-6-14(28-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,19,25)
InChIKeyNUJITVYTYVLKBE-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.68
Rot. Bonds8

About 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 55432169) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID55432169
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O4S/c1-12-3-8-15(16(9-12)24(26)27)19-17(25)11-29-18-20-21-22-23(18)10-13-4-6-14(28-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,19,25)
InChIKeyNUJITVYTYVLKBE-UHFFFAOYSA-N
XLogP2.68
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 18874148
N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24519850
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55845969
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46639292
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 26387761
N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23770323
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
N-(4-methoxy-2-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817533
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 35975970
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (CID 55432169) is 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is COc1ccc(Cn2nnnc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is NUJITVYTYVLKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-12-3-8-15(16(9-12)24(26)27)19-17(25)11-29-18-20-21-22-23(18)10-13-4-6-14(28-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,19,25).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 414.45 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 55432169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).