3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline

C14H11N5O2 — CID 82228202

IUPAC3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11N5O2/c15-10-3-1-2-9(6-10)14-16-17-18-19(14)11-4-5-12-13(7-11)21-8-20-12/h1-7H,8,15H2
InChIKeyNOQNIMBMRLVKJX-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.64
Rot. Bonds2

About 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline

3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline (PubChem CID 82228202) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline
PubChem CID82228202
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11N5O2/c15-10-3-1-2-9(6-10)14-16-17-18-19(14)11-4-5-12-13(7-11)21-8-20-12/h1-7H,8,15H2
InChIKeyNOQNIMBMRLVKJX-UHFFFAOYSA-N
XLogP1.64
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61352817
3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline
CID 94971698
3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline
CID 107622941
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351813
3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107602999
3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354212
3-[1-(4-methoxy-3-nitrophenyl)tetrazol-5-yl]aniline
CID 94971699
3,5-bis(3-aminophenyl)-1,2,4-triazol-4-amine
CID 5302316
1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 5063177
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354219
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine
CID 45024514
3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline
CID 102854817

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline (CID 82228202) is 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline is Nc1cccc(-c2nnnn2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline?
The InChIKey is NOQNIMBMRLVKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c15-10-3-1-2-9(6-10)14-16-17-18-19(14)11-4-5-12-13(7-11)21-8-20-12/h1-7H,8,15H2.
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline?
3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline has a molecular weight of 281.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 82228202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).