2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline

C13H8Cl3N5 — CID 61352823

IUPAC2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl3N5/c14-7-5-9(15)12(10(16)6-7)21-13(18-19-20-21)8-3-1-2-4-11(8)17/h1-6H,17H2
InChIKeyXCNLFRAMTNBPIA-UHFFFAOYSA-N
MW340.60 g/mol
LogP3.87
Rot. Bonds2

About 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline

2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline (PubChem CID 61352823) has the molecular formula C13H8Cl3N5 and a molecular weight of 340.60 g/mol. Its IUPAC name is 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline
PubChem CID61352823
Molecular FormulaC13H8Cl3N5
Molecular Weight340.60 g/mol
Exact Mass338.98
IUPAC Name2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl3N5/c14-7-5-9(15)12(10(16)6-7)21-13(18-19-20-21)8-3-1-2-4-11(8)17/h1-6H,17H2
InChIKeyXCNLFRAMTNBPIA-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'}

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Related Compounds

2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline
CID 61351820
2-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]aniline
CID 61353022
2-[1-(4-bromo-2-chlorophenyl)tetrazol-5-yl]aniline
CID 61353220
3-chloro-2-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
CID 65499273
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61352223
2-[1-(2,6-dichlorophenyl)tetrazol-5-yl]-3-methylaniline
CID 65499080
5-chloro-2-[1-(2-chloro-6-methylphenyl)tetrazol-5-yl]aniline
CID 66251426
4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
CID 65499079
2-[1-(4-fluorophenyl)tetrazol-5-yl]aniline
CID 61353418
2-chloro-3-[1-(2-chlorophenyl)tetrazol-5-yl]aniline
CID 115936191
2-chloro-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]aniline
CID 115936156
3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65499081

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline (CID 61352823) is 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline is Nc1ccccc1-c1nnnn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline?
The InChIKey is XCNLFRAMTNBPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N5/c14-7-5-9(15)12(10(16)6-7)21-13(18-19-20-21)8-3-1-2-4-11(8)17/h1-6H,17H2.
What are the key properties of 2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline?
2-[1-(2,4,6-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-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).