4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C21H18N4O2S — CID 1316660

IUPAC4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCn1c(Cc2cccc3ccccc23)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O2S/c1-24-20(13-17-7-4-6-16-5-2-3-8-19(16)17)22-23-21(24)28-14-15-9-11-18(12-10-15)25(26)27/h2-12H,13-14H2,1H3
InChIKeyLMIVUQQWPJAZGD-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.76
Rot. Bonds6

About 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1316660) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID1316660
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCn1c(Cc2cccc3ccccc23)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O2S/c1-24-20(13-17-7-4-6-16-5-2-3-8-19(16)17)22-23-21(24)28-14-15-9-11-18(12-10-15)25(26)27/h2-12H,13-14H2,1H3
InChIKeyLMIVUQQWPJAZGD-UHFFFAOYSA-N
XLogP4.76
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 1316660) is 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is Cn1c(Cc2cccc3ccccc23)nnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is LMIVUQQWPJAZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-24-20(13-17-7-4-6-16-5-2-3-8-19(16)17)22-23-21(24)28-14-15-9-11-18(12-10-15)25(26)27/h2-12H,13-14H2,1H3.
What are the key properties of 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 390.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1316660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).