3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline

C9H9F2N5S — CID 107052228

IUPAC3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCn1nnc(CSc2c(F)cc(N)cc2F)n1
InChIInChI=1S/C9H9F2N5S/c1-16-14-8(13-15-16)4-17-9-6(10)2-5(12)3-7(9)11/h2-3H,4,12H2,1H3
InChIKeyXEWCHBDHPFEAJV-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.36
Rot. Bonds3

About 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline

3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 107052228) has the molecular formula C9H9F2N5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID107052228
Molecular FormulaC9H9F2N5S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCn1nnc(CSc2c(F)cc(N)cc2F)n1
InChIInChI=1S/C9H9F2N5S/c1-16-14-8(13-15-16)4-17-9-6(10)2-5(12)3-7(9)11/h2-3H,4,12H2,1H3
InChIKeyXEWCHBDHPFEAJV-UHFFFAOYSA-N
XLogP1.36
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.36
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

3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107043481
3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107043504
3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82878022
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64772644
2-(2-methyltetrazol-5-yl)-1-(3,4,5-trifluorophenyl)ethanamine
CID 107048810
4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
CID 63462164
4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline
CID 61360208
2-(4-amino-2,6-difluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 61357517
3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040854
1-(2-fluorophenyl)sulfanyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107049641
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107041022
3,5-difluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 107042078

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline (CID 107052228) is 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline is Cn1nnc(CSc2c(F)cc(N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is XEWCHBDHPFEAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N5S/c1-16-14-8(13-15-16)4-17-9-6(10)2-5(12)3-7(9)11/h2-3H,4,12H2,1H3.
What are the key properties of 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 257.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 107052228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).