4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline

C14H11BrClN5 — CID 103481274

IUPAC4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cc(N)ccc1-c1nnnn1-c1cccc(Cl)c1Br
InChIInChI=1S/C14H11BrClN5/c1-8-7-9(17)5-6-10(8)14-18-19-20-21(14)12-4-2-3-11(16)13(12)15/h2-7H,17H2,1H3
InChIKeyUPNWZMPELQAWKA-UHFFFAOYSA-N
MW364.63 g/mol
LogP3.64
Rot. Bonds2

About 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline

4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline (PubChem CID 103481274) has the molecular formula C14H11BrClN5 and a molecular weight of 364.63 g/mol. Its IUPAC name is 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline
PubChem CID103481274
Molecular FormulaC14H11BrClN5
Molecular Weight364.63 g/mol
Exact Mass362.99
IUPAC Name4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cc(N)ccc1-c1nnnn1-c1cccc(Cl)c1Br
InChIInChI=1S/C14H11BrClN5/c1-8-7-9(17)5-6-10(8)14-18-19-20-21(14)12-4-2-3-11(16)13(12)15/h2-7H,17H2,1H3
InChIKeyUPNWZMPELQAWKA-UHFFFAOYSA-N
XLogP3.64
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 53.64
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-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline?
The IUPAC name of 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline (CID 103481274) is 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline.
What is the SMILES notation for 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline?
The canonical SMILES for 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline is Cc1cc(N)ccc1-c1nnnn1-c1cccc(Cl)c1Br.
What is the InChIKey of 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline?
The InChIKey is UPNWZMPELQAWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN5/c1-8-7-9(17)5-6-10(8)14-18-19-20-21(14)12-4-2-3-11(16)13(12)15/h2-7H,17H2,1H3.
What are the key properties of 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline?
4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline has a molecular weight of 364.63 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromo-3-chlorophenyl)tetrazol-5-yl]-3-methylaniline is sourced from PubChem (CID 103481274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).