3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline

C14H11BrClN5 — CID 115936227

IUPAC3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline
SMILESNc1cccc(-c2nnnn2Cc2ccccc2Br)c1Cl
InChIInChI=1S/C14H11BrClN5/c15-11-6-2-1-4-9(11)8-21-14(18-19-20-21)10-5-3-7-12(17)13(10)16/h1-7H,8,17H2
InChIKeyVZOIPIWOZBKHFL-UHFFFAOYSA-N
MW364.63 g/mol
LogP3.39
Rot. Bonds3

About 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline

3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline (PubChem CID 115936227) has the molecular formula C14H11BrClN5 and a molecular weight of 364.63 g/mol. Its IUPAC name is 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline.

Molecular Properties

Compound Name3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline
PubChem CID115936227
Molecular FormulaC14H11BrClN5
Molecular Weight364.63 g/mol
Exact Mass362.99
IUPAC Name3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline
SMILESNc1cccc(-c2nnnn2Cc2ccccc2Br)c1Cl
InChIInChI=1S/C14H11BrClN5/c15-11-6-2-1-4-9(11)8-21-14(18-19-20-21)10-5-3-7-12(17)13(10)16/h1-7H,8,17H2
InChIKeyVZOIPIWOZBKHFL-UHFFFAOYSA-N
XLogP3.39
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 53.39
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-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61414372
3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline
CID 61414414
2-[1-[(2-chlorophenyl)methyl]tetrazol-5-yl]aniline
CID 61354425
3-(1-benzyltetrazol-5-yl)-2-methylaniline
CID 61353888
2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
CID 112580492
2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline
CID 115936289
2-chloro-3-[1-(2-chlorophenyl)tetrazol-5-yl]aniline
CID 115936191
5-(2,3-dichlorophenyl)-1-[(2-phenylmethoxyphenyl)methyl]tetrazole
CID 23019879
5-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]tetrazole
CID 9421897
2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 112580505
2-chloro-3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 115936198
2-chloro-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]aniline
CID 115936156

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline?
The IUPAC name of 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline (CID 115936227) is 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline.
What is the SMILES notation for 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline?
The canonical SMILES for 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline is Nc1cccc(-c2nnnn2Cc2ccccc2Br)c1Cl.
What is the InChIKey of 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline?
The InChIKey is VZOIPIWOZBKHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN5/c15-11-6-2-1-4-9(11)8-21-14(18-19-20-21)10-5-3-7-12(17)13(10)16/h1-7H,8,17H2.
What are the key properties of 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline?
3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline has a molecular weight of 364.63 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline is sourced from PubChem (CID 115936227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).