3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline

C9H10FN5S — CID 107043481

IUPAC3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCn1nnc(CSc2cc(N)cc(F)c2)n1
InChIInChI=1S/C9H10FN5S/c1-15-13-9(12-14-15)5-16-8-3-6(10)2-7(11)4-8/h2-4H,5,11H2,1H3
InChIKeyMQUFKFIETPIIOM-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.22
Rot. Bonds3

About 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline

3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 107043481) has the molecular formula C9H10FN5S and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID107043481
Molecular FormulaC9H10FN5S
Molecular Weight239.28 g/mol
Exact Mass239.06
IUPAC Name3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCn1nnc(CSc2cc(N)cc(F)c2)n1
InChIInChI=1S/C9H10FN5S/c1-15-13-9(12-14-15)5-16-8-3-6(10)2-7(11)4-8/h2-4H,5,11H2,1H3
InChIKeyMQUFKFIETPIIOM-UHFFFAOYSA-N
XLogP1.22
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.22
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

3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107052228
3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107043504
3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline
CID 66152989
3,5-difluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 107042078
3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline
CID 113274192
3-(2-ethylbutylsulfanyl)-5-fluoroaniline
CID 82927999
3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040854
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
CID 114849718
4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
CID 114483888
2-(2-methyltetrazol-5-yl)-1-(3,4,5-trifluorophenyl)ethanamine
CID 107048810
3-chloro-5-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 107364765
N-ethyl-1-(3-fluorophenyl)sulfanyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107049652

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline (CID 107043481) is 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline is Cn1nnc(CSc2cc(N)cc(F)c2)n1.
What is the InChIKey of 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is MQUFKFIETPIIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5S/c1-15-13-9(12-14-15)5-16-8-3-6(10)2-7(11)4-8/h2-4H,5,11H2,1H3.
What are the key properties of 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 239.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 107043481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).