2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline

C13H17Cl2N5 — CID 104829748

IUPAC2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
SMILESCC(n1nnnc1-c1cc(N)c(Cl)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C13H17Cl2N5/c1-7(13(2,3)4)20-12(17-18-19-20)8-5-9(14)11(15)10(16)6-8/h5-7H,16H2,1-4H3
InChIKeyGREXALTXEZAYJJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.84
Rot. Bonds2

About 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline

2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline (PubChem CID 104829748) has the molecular formula C13H17Cl2N5 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
PubChem CID104829748
Molecular FormulaC13H17Cl2N5
Molecular Weight314.22 g/mol
Exact Mass313.09
IUPAC Name2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
SMILESCC(n1nnnc1-c1cc(N)c(Cl)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C13H17Cl2N5/c1-7(13(2,3)4)20-12(17-18-19-20)8-5-9(14)11(15)10(16)6-8/h5-7H,16H2,1-4H3
InChIKeyGREXALTXEZAYJJ-UHFFFAOYSA-N
XLogP3.84
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.84
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 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline (CID 104829748) is 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline is CC(n1nnnc1-c1cc(N)c(Cl)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is GREXALTXEZAYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N5/c1-7(13(2,3)4)20-12(17-18-19-20)8-5-9(14)11(15)10(16)6-8/h5-7H,16H2,1-4H3.
What are the key properties of 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 314.22 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104829748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).