3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline

C12H13Cl2N5 — CID 107199675

IUPAC3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
SMILESCC1CC(n2nnnc2-c2cc(N)cc(Cl)c2Cl)C1
InChIInChI=1S/C12H13Cl2N5/c1-6-2-8(3-6)19-12(16-17-18-19)9-4-7(15)5-10(13)11(9)14/h4-6,8H,2-3,15H2,1H3
InChIKeyNSKZACOHQCVQRP-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.20
Rot. Bonds2

About 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline

3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline (PubChem CID 107199675) has the molecular formula C12H13Cl2N5 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
PubChem CID107199675
Molecular FormulaC12H13Cl2N5
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
SMILESCC1CC(n2nnnc2-c2cc(N)cc(Cl)c2Cl)C1
InChIInChI=1S/C12H13Cl2N5/c1-6-2-8(3-6)19-12(16-17-18-19)9-4-7(15)5-10(13)11(9)14/h4-6,8H,2-3,15H2,1H3
InChIKeyNSKZACOHQCVQRP-UHFFFAOYSA-N
XLogP3.20
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.20
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-chloro-4-[1-(3,5-dimethylcyclohexyl)tetrazol-5-yl]aniline
CID 64733486
4-chloro-2-[1-(3,5-dimethylcyclohexyl)tetrazol-5-yl]aniline
CID 64733879
4-chloro-3-(1-cyclopentyltetrazol-5-yl)aniline
CID 61378718
4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline
CID 114550868
4-methoxy-3-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline
CID 114550866
2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline
CID 115547862
2-chloro-4-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline
CID 114550889
3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline
CID 107199568
4-[1-(3-methylcyclohexyl)tetrazol-5-yl]benzene-1,3-diamine
CID 61353836
4-[1-(3,5-dimethylcyclohexyl)tetrazol-5-yl]-2-methylaniline
CID 64733099
2,3-dichloro-5-(1-cycloheptyltetrazol-5-yl)aniline
CID 61354472
3,4-dichloro-5-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 107199619

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline?
The IUPAC name of 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline (CID 107199675) is 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline is CC1CC(n2nnnc2-c2cc(N)cc(Cl)c2Cl)C1.
What is the InChIKey of 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline?
The InChIKey is NSKZACOHQCVQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5/c1-6-2-8(3-6)19-12(16-17-18-19)9-4-7(15)5-10(13)11(9)14/h4-6,8H,2-3,15H2,1H3.
What are the key properties of 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline?
3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline has a molecular weight of 298.18 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107199675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).