3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline

C10H12BrN5OS — CID 113480476

IUPAC3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline
SMILESCS(=O)CCn1nnnc1-c1cc(N)cc(Br)c1
InChIInChI=1S/C10H12BrN5OS/c1-18(17)3-2-16-10(13-14-15-16)7-4-8(11)6-9(12)5-7/h4-6H,2-3,12H2,1H3
InChIKeyCLUVGCCVUHORMA-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.06
Rot. Bonds4

About 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline

3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline (PubChem CID 113480476) has the molecular formula C10H12BrN5OS and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline
PubChem CID113480476
Molecular FormulaC10H12BrN5OS
Molecular Weight330.21 g/mol
Exact Mass328.99
IUPAC Name3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline
SMILESCS(=O)CCn1nnnc1-c1cc(N)cc(Br)c1
InChIInChI=1S/C10H12BrN5OS/c1-18(17)3-2-16-10(13-14-15-16)7-4-8(11)6-9(12)5-7/h4-6H,2-3,12H2,1H3
InChIKeyCLUVGCCVUHORMA-UHFFFAOYSA-N
XLogP1.06
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline (CID 113480476) is 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline is CS(=O)CCn1nnnc1-c1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline?
The InChIKey is CLUVGCCVUHORMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5OS/c1-18(17)3-2-16-10(13-14-15-16)7-4-8(11)6-9(12)5-7/h4-6H,2-3,12H2,1H3.
What are the key properties of 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline?
3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline has a molecular weight of 330.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 113480476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).