2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline

C14H11Cl2N5 — CID 65455837

IUPAC2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nnnn2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C14H11Cl2N5/c1-8-2-4-12(17)10(6-8)14-18-19-20-21(14)13-5-3-9(15)7-11(13)16/h2-7H,17H2,1H3
InChIKeyFQTSHXMZDWXJCI-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.53
Rot. Bonds2

About 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline

2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 65455837) has the molecular formula C14H11Cl2N5 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline
PubChem CID65455837
Molecular FormulaC14H11Cl2N5
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nnnn2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C14H11Cl2N5/c1-8-2-4-12(17)10(6-8)14-18-19-20-21(14)13-5-3-9(15)7-11(13)16/h2-7H,17H2,1H3
InChIKeyFQTSHXMZDWXJCI-UHFFFAOYSA-N
XLogP3.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.53
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 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline (CID 65455837) is 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)c(-c2nnnn2-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is FQTSHXMZDWXJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5/c1-8-2-4-12(17)10(6-8)14-18-19-20-21(14)13-5-3-9(15)7-11(13)16/h2-7H,17H2,1H3.
What are the key properties of 2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline?
2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 320.18 g/mol, XLogP of 3.53, 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-dichlorophenyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 65455837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).