2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline

C13H8Cl3N5 — CID 61351820

IUPAC2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H8Cl3N5/c14-8-5-10(16)12(6-9(8)15)21-13(18-19-20-21)7-3-1-2-4-11(7)17/h1-6H,17H2
InChIKeyLWPPVONYQPGXPH-UHFFFAOYSA-N
MW340.60 g/mol
LogP3.87
Rot. Bonds2

About 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline

2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline (PubChem CID 61351820) has the molecular formula C13H8Cl3N5 and a molecular weight of 340.60 g/mol. Its IUPAC name is 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline
PubChem CID61351820
Molecular FormulaC13H8Cl3N5
Molecular Weight340.60 g/mol
Exact Mass338.98
IUPAC Name2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H8Cl3N5/c14-8-5-10(16)12(6-9(8)15)21-13(18-19-20-21)7-3-1-2-4-11(7)17/h1-6H,17H2
InChIKeyLWPPVONYQPGXPH-UHFFFAOYSA-N
XLogP3.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-bromo-2-chlorophenyl)tetrazol-5-yl]aniline
CID 61353220
2-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]aniline
CID 61353022
2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline
CID 61352823
2-chloro-3-[1-(2-chlorophenyl)tetrazol-5-yl]aniline
CID 115936191
2-[1-(2-ethylphenyl)tetrazol-5-yl]aniline
CID 61353615
2-[1-(2-chlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65455841
2-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352421
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61352223
2-bromo-3-[1-(2-chloro-5-methylphenyl)tetrazol-5-yl]aniline
CID 107638733
2-chloro-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]aniline
CID 115936156
5-chloro-2-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61378359
2-[1-(4-fluorophenyl)tetrazol-5-yl]aniline
CID 61353418

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline (CID 61351820) is 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline is Nc1ccccc1-c1nnnn1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline?
The InChIKey is LWPPVONYQPGXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N5/c14-8-5-10(16)12(6-9(8)15)21-13(18-19-20-21)7-3-1-2-4-11(7)17/h1-6H,17H2.
What are the key properties of 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline?
2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline has a molecular weight of 340.60 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61351820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).