2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride

C20H18ClN5O3 — CID 89413602

IUPAC2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride
SMILESCOc1cccc(N2[NH2+]C(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)c1.[Cl-]
InChIInChI=1S/C20H17N5O3.ClH/c1-28-19-9-5-8-18(14-19)24-22-20(15-6-3-2-4-7-15)21-23(24)16-10-12-17(13-11-16)25(26)27;/h2-14H,1H3,(H,21,22);1H
InChIKeyRTKYIZNMBVXODM-UHFFFAOYSA-N
MW411.85 g/mol
LogP-0.31
Rot. Bonds5

About 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride

2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride (PubChem CID 89413602) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride
PubChem CID89413602
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride
SMILESCOc1cccc(N2[NH2+]C(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)c1.[Cl-]
InChIInChI=1S/C20H17N5O3.ClH/c1-28-19-9-5-8-18(14-19)24-22-20(15-6-3-2-4-7-15)21-23(24)16-10-12-17(13-11-16)25(26)27;/h2-14H,1H3,(H,21,22);1H
InChIKeyRTKYIZNMBVXODM-UHFFFAOYSA-N
XLogP-0.31
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride?
The IUPAC name of 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride (CID 89413602) is 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride?
The canonical SMILES for 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride is COc1cccc(N2[NH2+]C(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)c1.[Cl-].
What is the InChIKey of 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride?
The InChIKey is RTKYIZNMBVXODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3.ClH/c1-28-19-9-5-8-18(14-19)24-22-20(15-6-3-2-4-7-15)21-23(24)16-10-12-17(13-11-16)25(26)27;/h2-14H,1H3,(H,21,22);1H.
What are the key properties of 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride?
2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride has a molecular weight of 411.85 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium chloride is sourced from PubChem (CID 89413602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).