3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C19H20N4O3S — CID 2193950

IUPAC3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOCCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O3S/c1-26-12-11-22-18(13-15-5-3-2-4-6-15)20-21-19(22)27-14-16-7-9-17(10-8-16)23(24)25/h2-10H,11-14H2,1H3
InChIKeyXLKMKCBUXMMRDY-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.72
Rot. Bonds9

About 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2193950) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2193950
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOCCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O3S/c1-26-12-11-22-18(13-15-5-3-2-4-6-15)20-21-19(22)27-14-16-7-9-17(10-8-16)23(24)25/h2-10H,11-14H2,1H3
InChIKeyXLKMKCBUXMMRDY-UHFFFAOYSA-N
XLogP3.72
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 2193950) is 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is COCCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is XLKMKCBUXMMRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-26-12-11-22-18(13-15-5-3-2-4-6-15)20-21-19(22)27-14-16-7-9-17(10-8-16)23(24)25/h2-10H,11-14H2,1H3.
What are the key properties of 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 384.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2193950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).