4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline

C13H8Cl3N5 — CID 65499079

IUPAC4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(Cl)c(-c2nnnn2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C13H8Cl3N5/c14-9-5-4-7(17)6-8(9)13-18-19-20-21(13)12-10(15)2-1-3-11(12)16/h1-6H,17H2
InChIKeyWKRRICAIPFQANJ-UHFFFAOYSA-N
MW340.60 g/mol
LogP3.87
Rot. Bonds2

About 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline

4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline (PubChem CID 65499079) has the molecular formula C13H8Cl3N5 and a molecular weight of 340.60 g/mol. Its IUPAC name is 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
PubChem CID65499079
Molecular FormulaC13H8Cl3N5
Molecular Weight340.60 g/mol
Exact Mass338.98
IUPAC Name4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(Cl)c(-c2nnnn2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C13H8Cl3N5/c14-9-5-4-7(17)6-8(9)13-18-19-20-21(13)12-10(15)2-1-3-11(12)16/h1-6H,17H2
InChIKeyWKRRICAIPFQANJ-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline (CID 65499079) is 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline is Nc1ccc(Cl)c(-c2nnnn2-c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline?
The InChIKey is WKRRICAIPFQANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N5/c14-9-5-4-7(17)6-8(9)13-18-19-20-21(13)12-10(15)2-1-3-11(12)16/h1-6H,17H2.
What are the key properties of 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline?
4-chloro-3-[1-(2,6-dichlorophenyl)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 4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 65499079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).