3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline

C14H11BrClN5 — CID 61414414

IUPAC3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nnnn2Cc2ccccc2Br)c1
InChIInChI=1S/C14H11BrClN5/c15-12-4-2-1-3-9(12)8-21-14(18-19-20-21)11-7-10(17)5-6-13(11)16/h1-7H,8,17H2
InChIKeyLKMHROBQCWKVNC-UHFFFAOYSA-N
MW364.63 g/mol
LogP3.39
Rot. Bonds3

About 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline

3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline (PubChem CID 61414414) 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]-4-chloroaniline.

Molecular Properties

Compound Name3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline
PubChem CID61414414
Molecular FormulaC14H11BrClN5
Molecular Weight364.63 g/mol
Exact Mass362.99
IUPAC Name3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nnnn2Cc2ccccc2Br)c1
InChIInChI=1S/C14H11BrClN5/c15-12-4-2-1-3-9(12)8-21-14(18-19-20-21)11-7-10(17)5-6-13(11)16/h1-7H,8,17H2
InChIKeyLKMHROBQCWKVNC-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline?
The IUPAC name of 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline (CID 61414414) is 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline.
What is the SMILES notation for 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline?
The canonical SMILES for 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline is Nc1ccc(Cl)c(-c2nnnn2Cc2ccccc2Br)c1.
What is the InChIKey of 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline?
The InChIKey is LKMHROBQCWKVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN5/c15-12-4-2-1-3-9(12)8-21-14(18-19-20-21)11-7-10(17)5-6-13(11)16/h1-7H,8,17H2.
What are the key properties of 3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline?
3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-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]-4-chloroaniline is sourced from PubChem (CID 61414414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).