3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline

C14H12ClN5O — CID 107622941

IUPAC3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline
SMILESCOc1cc(-n2nnnc2-c2cccc(N)c2)ccc1Cl
InChIInChI=1S/C14H12ClN5O/c1-21-13-8-11(5-6-12(13)15)20-14(17-18-19-20)9-3-2-4-10(16)7-9/h2-8H,16H2,1H3
InChIKeyRVGZXGUJDJLFDM-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.57
Rot. Bonds3

About 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline

3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline (PubChem CID 107622941) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline
PubChem CID107622941
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline
SMILESCOc1cc(-n2nnnc2-c2cccc(N)c2)ccc1Cl
InChIInChI=1S/C14H12ClN5O/c1-21-13-8-11(5-6-12(13)15)20-14(17-18-19-20)9-3-2-4-10(16)7-9/h2-8H,16H2,1H3
InChIKeyRVGZXGUJDJLFDM-UHFFFAOYSA-N
XLogP2.57
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-methoxy-3-nitrophenyl)tetrazol-5-yl]aniline
CID 94971699
3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61352817
1-(4-chloro-3-methoxyphenyl)tetrazol-5-amine
CID 107623543
3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354212
3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline
CID 94971700
3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline
CID 82228202
3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline
CID 94971698
4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline
CID 104784436
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351813
3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107602999
2,3-dichloro-5-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61376804
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354219

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline (CID 107622941) is 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline is COc1cc(-n2nnnc2-c2cccc(N)c2)ccc1Cl.
What is the InChIKey of 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline?
The InChIKey is RVGZXGUJDJLFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-21-13-8-11(5-6-12(13)15)20-14(17-18-19-20)9-3-2-4-10(16)7-9/h2-8H,16H2,1H3.
What are the key properties of 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline?
3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline has a molecular weight of 301.74 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107622941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).