5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole

C14H9Cl3N4O — CID 155153780

IUPAC5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole
SMILESClc1ccc(OCc2cccc(-c3nn[nH]n3)c2)c(Cl)c1Cl
InChIInChI=1S/C14H9Cl3N4O/c15-10-4-5-11(13(17)12(10)16)22-7-8-2-1-3-9(6-8)14-18-20-21-19-14/h1-6H,7H2,(H,18,19,20,21)
InChIKeyQIRSZXZBFHGCPZ-UHFFFAOYSA-N
MW355.61 g/mol
LogP4.41
Rot. Bonds4

About 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole

5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole (PubChem CID 155153780) has the molecular formula C14H9Cl3N4O and a molecular weight of 355.61 g/mol. Its IUPAC name is 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole
PubChem CID155153780
Molecular FormulaC14H9Cl3N4O
Molecular Weight355.61 g/mol
Exact Mass353.98
IUPAC Name5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole
SMILESClc1ccc(OCc2cccc(-c3nn[nH]n3)c2)c(Cl)c1Cl
InChIInChI=1S/C14H9Cl3N4O/c15-10-4-5-11(13(17)12(10)16)22-7-8-2-1-3-9(6-8)14-18-20-21-19-14/h1-6H,7H2,(H,18,19,20,21)
InChIKeyQIRSZXZBFHGCPZ-UHFFFAOYSA-N
XLogP4.41
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole (CID 155153780) is 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole is Clc1ccc(OCc2cccc(-c3nn[nH]n3)c2)c(Cl)c1Cl.
What is the InChIKey of 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole?
The InChIKey is QIRSZXZBFHGCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N4O/c15-10-4-5-11(13(17)12(10)16)22-7-8-2-1-3-9(6-8)14-18-20-21-19-14/h1-6H,7H2,(H,18,19,20,21).
What are the key properties of 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole?
5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole has a molecular weight of 355.61 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,3,4-trichlorophenoxy)methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 155153780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).