3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline

C14H12ClN5 — CID 119053622

IUPAC3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnn(Cc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C14H12ClN5/c15-12-6-4-10(5-7-12)9-20-18-14(17-19-20)11-2-1-3-13(16)8-11/h1-8H,9,16H2
InChIKeyCYIOGBMNUNUKIG-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.62
Rot. Bonds3

About 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline

3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline (PubChem CID 119053622) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline
PubChem CID119053622
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnn(Cc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C14H12ClN5/c15-12-6-4-10(5-7-12)9-20-18-14(17-19-20)11-2-1-3-13(16)8-11/h1-8H,9,16H2
InChIKeyCYIOGBMNUNUKIG-UHFFFAOYSA-N
XLogP2.62
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.62
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-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]aniline
CID 119053620
2-[(3-chlorophenyl)methyl]-5-phenyltetrazole
CID 7278082
3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline
CID 103350064
4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]aniline
CID 1463675
4-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]pyridine
CID 47037035
2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7465674
2-[(4-chlorophenyl)methyl]-5-(3-ethoxy-4-methoxyphenyl)tetrazole
CID 19798533
4-[[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]phenyl]methyl]morpholine
CID 649087
5-(3-chlorophenyl)-2-[(2-methylphenyl)methyl]tetrazole
CID 7490709
4-[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]phenyl]morpholine
CID 648488
3-(3-chlorophenyl)-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17490289
3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline
CID 63747473

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline (CID 119053622) is 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline is Nc1cccc(-c2nnn(Cc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline?
The InChIKey is CYIOGBMNUNUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c15-12-6-4-10(5-7-12)9-20-18-14(17-19-20)11-2-1-3-13(16)8-11/h1-8H,9,16H2.
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline?
3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline has a molecular weight of 285.74 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 119053622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).