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

C14H12ClN5 — CID 61354046

IUPAC3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5/c1-9-2-5-11(16)8-13(9)14-17-18-19-20(14)12-6-3-10(15)4-7-12/h2-8H,16H2,1H3
InChIKeyUMNCWKZQPCZRNA-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.87
Rot. Bonds2

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

3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 61354046) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
PubChem CID61354046
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5/c1-9-2-5-11(16)8-13(9)14-17-18-19-20(14)12-6-3-10(15)4-7-12/h2-8H,16H2,1H3
InChIKeyUMNCWKZQPCZRNA-UHFFFAOYSA-N
XLogP2.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.87
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-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61352684
3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65499081
3-[1-(3-fluoro-5-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 79047538
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
CID 61377193
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377954
4-methyl-3-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61376415
3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline
CID 61351662
4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
CID 62812234
3-[1-(4-bromo-3-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353659
4-chloro-3-[1-(4-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352885
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107616316
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 61353886

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline (CID 61354046) is 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is UMNCWKZQPCZRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c1-9-2-5-11(16)8-13(9)14-17-18-19-20(14)12-6-3-10(15)4-7-12/h2-8H,16H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline?
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 285.74 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 61354046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).