5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline

C13H16BrN5OS — CID 107874046

IUPAC5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1C1CCS(=O)CC1
InChIInChI=1S/C13H16BrN5OS/c1-8-11(6-9(14)7-12(8)15)13-16-17-18-19(13)10-2-4-21(20)5-3-10/h6-7,10H,2-5,15H2,1H3
InChIKeyVXYKVEDROLPZNG-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.08
Rot. Bonds2

About 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline

5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline (PubChem CID 107874046) has the molecular formula C13H16BrN5OS and a molecular weight of 370.28 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline
PubChem CID107874046
Molecular FormulaC13H16BrN5OS
Molecular Weight370.28 g/mol
Exact Mass369.03
IUPAC Name5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1C1CCS(=O)CC1
InChIInChI=1S/C13H16BrN5OS/c1-8-11(6-9(14)7-12(8)15)13-16-17-18-19(13)10-2-4-21(20)5-3-10/h6-7,10H,2-5,15H2,1H3
InChIKeyVXYKVEDROLPZNG-UHFFFAOYSA-N
XLogP2.08
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
CID 107874058
5-bromo-2-methyl-3-[1-[2-(oxolan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 107873980
3-(1-cycloheptyltetrazol-5-yl)-2-methylaniline
CID 61354468
5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 107873995
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
2-(1-cyclobutyltetrazol-5-yl)-4-methylaniline
CID 65454710
5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 107874014
5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
CID 107873939
5-bromo-2-methyl-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 107873997
5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
CID 107874031
3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline
CID 61470054
2-(1-cyclopropyltetrazol-5-yl)-4-methoxyaniline
CID 61376569

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline (CID 107874046) is 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline is Cc1c(N)cc(Br)cc1-c1nnnn1C1CCS(=O)CC1.
What is the InChIKey of 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline?
The InChIKey is VXYKVEDROLPZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5OS/c1-8-11(6-9(14)7-12(8)15)13-16-17-18-19(13)10-2-4-21(20)5-3-10/h6-7,10H,2-5,15H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline?
5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline has a molecular weight of 370.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107874046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).