1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole

C16H15N5O3S — CID 562993

IUPAC1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnnn1Cc1ccccc1
InChIInChI=1S/C16H15N5O3S/c1-24-15-8-7-14(21(22)23)9-13(15)11-25-16-17-18-19-20(16)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyJGJOQRDFBSMVMM-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.93
Rot. Bonds7

About 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole

1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 562993) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID562993
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnnn1Cc1ccccc1
InChIInChI=1S/C16H15N5O3S/c1-24-15-8-7-14(21(22)23)9-13(15)11-25-16-17-18-19-20(16)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyJGJOQRDFBSMVMM-UHFFFAOYSA-N
XLogP2.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole (CID 562993) is 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole is COc1ccc([N+](=O)[O-])cc1CSc1nnnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is JGJOQRDFBSMVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-24-15-8-7-14(21(22)23)9-13(15)11-25-16-17-18-19-20(16)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole?
1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 357.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 562993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).