3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline

C13H15Cl2N5 — CID 107199568

IUPAC3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline
SMILESCC(CC1CC1)n1nnnc1-c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2N5/c1-7(4-8-2-3-8)20-13(17-18-19-20)10-5-9(16)6-11(14)12(10)15/h5-8H,2-4,16H2,1H3
InChIKeyXDEMFWKCZQOIKJ-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.59
Rot. Bonds4

About 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline

3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline (PubChem CID 107199568) has the molecular formula C13H15Cl2N5 and a molecular weight of 312.20 g/mol. Its IUPAC name is 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline
PubChem CID107199568
Molecular FormulaC13H15Cl2N5
Molecular Weight312.20 g/mol
Exact Mass311.07
IUPAC Name3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline
SMILESCC(CC1CC1)n1nnnc1-c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2N5/c1-7(4-8-2-3-8)20-13(17-18-19-20)10-5-9(16)6-11(14)12(10)15/h5-8H,2-4,16H2,1H3
InChIKeyXDEMFWKCZQOIKJ-UHFFFAOYSA-N
XLogP3.59
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.59
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-(1-cyclopropylethyl)tetrazol-5-yl]aniline
CID 61376821
3,4-dichloro-5-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
CID 107199675
2,3-dichloro-5-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline
CID 61377975
4-fluoro-3-methyl-5-[1-(4-methylpentan-2-yl)tetrazol-5-yl]aniline
CID 103298101
4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
CID 104829713
3,4-dichloro-5-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 107199619
3-[1-(1-cyclohexylethyl)tetrazol-5-yl]-4-methylaniline
CID 62406509
3-[1-(1-cyclopentylethyl)tetrazol-5-yl]-4-fluoro-5-methylaniline
CID 103298181
3,4-dichloro-5-[1-[2-(2-methoxyethoxy)ethyl]tetrazol-5-yl]aniline
CID 107199505
4-chloro-3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119532
3-methyl-4-[1-(5-methylhexan-2-yl)tetrazol-5-yl]aniline
CID 63925147
2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 64641722

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline (CID 107199568) is 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline is CC(CC1CC1)n1nnnc1-c1cc(N)cc(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is XDEMFWKCZQOIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N5/c1-7(4-8-2-3-8)20-13(17-18-19-20)10-5-9(16)6-11(14)12(10)15/h5-8H,2-4,16H2,1H3.
What are the key properties of 3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline?
3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 312.20 g/mol, XLogP of 3.59, 4 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-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107199568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).