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

C12H16BrN5O2S — CID 107874014

IUPAC5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1C(C)CS(C)(=O)=O
InChIInChI=1S/C12H16BrN5O2S/c1-7(6-21(3,19)20)18-12(15-16-17-18)10-4-9(13)5-11(14)8(10)2/h4-5,7H,6,14H2,1-3H3
InChIKeyZNAQBLTZPKJYCZ-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.60
Rot. Bonds4

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

5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline (PubChem CID 107874014) has the molecular formula C12H16BrN5O2S and a molecular weight of 374.26 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
PubChem CID107874014
Molecular FormulaC12H16BrN5O2S
Molecular Weight374.26 g/mol
Exact Mass373.02
IUPAC Name5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1C(C)CS(C)(=O)=O
InChIInChI=1S/C12H16BrN5O2S/c1-7(6-21(3,19)20)18-12(15-16-17-18)10-4-9(13)5-11(14)8(10)2/h4-5,7H,6,14H2,1-3H3
InChIKeyZNAQBLTZPKJYCZ-UHFFFAOYSA-N
XLogP1.60
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.60
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

5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874013
5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
CID 107874058
2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 115936272
5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874009
2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 64641722
2-chloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 64642685
5-bromo-2-methyl-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 107873997
5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 107873995
5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
CID 107873939
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
1-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]ethanamine
CID 103086342
5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
CID 107874031

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline (CID 107874014) is 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline is Cc1c(N)cc(Br)cc1-c1nnnn1C(C)CS(C)(=O)=O.
What is the InChIKey of 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is ZNAQBLTZPKJYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2S/c1-7(6-21(3,19)20)18-12(15-16-17-18)10-4-9(13)5-11(14)8(10)2/h4-5,7H,6,14H2,1-3H3.
What are the key properties of 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 374.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107874014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).