5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole

C22H34N4O3S — CID 71946305

IUPAC5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole
SMILESCCCCCCCCCCCCSc1nc([N+](=O)[O-])nn1Cc1ccc(OC)cc1
InChIInChI=1S/C22H34N4O3S/c1-3-4-5-6-7-8-9-10-11-12-17-30-22-23-21(26(27)28)24-25(22)18-19-13-15-20(29-2)16-14-19/h13-16H,3-12,17-18H2,1-2H3
InChIKeyOUPKYNHMGDUNOE-UHFFFAOYSA-N
MW434.61 g/mol
LogP6.26
Rot. Bonds16

About 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole

5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole (PubChem CID 71946305) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole
PubChem CID71946305
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole
SMILESCCCCCCCCCCCCSc1nc([N+](=O)[O-])nn1Cc1ccc(OC)cc1
InChIInChI=1S/C22H34N4O3S/c1-3-4-5-6-7-8-9-10-11-12-17-30-22-23-21(26(27)28)24-25(22)18-19-13-15-20(29-2)16-14-19/h13-16H,3-12,17-18H2,1-2H3
InChIKeyOUPKYNHMGDUNOE-UHFFFAOYSA-N
XLogP6.26
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide
CID 163342576
1-benzyl-5-methyl-3-nitro-1,2,4-triazole
CID 71946308
3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine
CID 19437621
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
CID 2007155
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999

Frequently Asked Questions

What is the IUPAC name of 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole (CID 71946305) is 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole is CCCCCCCCCCCCSc1nc([N+](=O)[O-])nn1Cc1ccc(OC)cc1.
What is the InChIKey of 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole?
The InChIKey is OUPKYNHMGDUNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-3-4-5-6-7-8-9-10-11-12-17-30-22-23-21(26(27)28)24-25(22)18-19-13-15-20(29-2)16-14-19/h13-16H,3-12,17-18H2,1-2H3.
What are the key properties of 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole?
5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole has a molecular weight of 434.61 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 71946305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).