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

C14H11BrClN5 — CID 107616314

IUPAC3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nnnn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H11BrClN5/c1-8-10(3-2-4-13(8)17)14-18-19-20-21(14)9-5-6-11(15)12(16)7-9/h2-7H,17H2,1H3
InChIKeyOYSCPULLZKGNCK-UHFFFAOYSA-N
MW364.63 g/mol
LogP3.64
Rot. Bonds2

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

3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline (PubChem CID 107616314) has the molecular formula C14H11BrClN5 and a molecular weight of 364.63 g/mol. Its IUPAC name is 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline
PubChem CID107616314
Molecular FormulaC14H11BrClN5
Molecular Weight364.63 g/mol
Exact Mass362.99
IUPAC Name3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nnnn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H11BrClN5/c1-8-10(3-2-4-13(8)17)14-18-19-20-21(14)9-5-6-11(15)12(16)7-9/h2-7H,17H2,1H3
InChIKeyOYSCPULLZKGNCK-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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Related Compounds

3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline
CID 104781310
2-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-chloroaniline
CID 107616313
4-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-3-chloroaniline
CID 107616302
2-chloro-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]aniline
CID 115936156
3-[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]-2-methylaniline
CID 61377726
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107616316
1-(4-bromo-3-chlorophenyl)-5-phenyltetrazole
CID 107613014
2-chloro-3-[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]aniline
CID 115936231
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline
CID 107616336
2-chloro-3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 115936201
2-chloro-6-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
CID 115547943
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107616322

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline (CID 107616314) is 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline is Cc1c(N)cccc1-c1nnnn1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is OYSCPULLZKGNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN5/c1-8-10(3-2-4-13(8)17)14-18-19-20-21(14)9-5-6-11(15)12(16)7-9/h2-7H,17H2,1H3.
What are the key properties of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline?
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-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 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 107616314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).