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

C9H11N5S — CID 107043504

IUPAC3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCn1nnc(CSc2cccc(N)c2)n1
InChIInChI=1S/C9H11N5S/c1-14-12-9(11-13-14)6-15-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3
InChIKeyUWTRUFJJXITCFM-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.08
Rot. Bonds3

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

3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 107043504) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID107043504
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCn1nnc(CSc2cccc(N)c2)n1
InChIInChI=1S/C9H11N5S/c1-14-12-9(11-13-14)6-15-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3
InChIKeyUWTRUFJJXITCFM-UHFFFAOYSA-N
XLogP1.08
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.08
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

3-fluoro-5-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107043481
3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107052228
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
CID 79134153
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511
(2-methyltetrazol-5-yl)methyl 3-aminobenzoate
CID 107052103
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133399
3-[1-[(2-methyltetrazol-5-yl)methyl]imidazol-2-yl]aniline
CID 107042816
N-methyl-1-(3-methylphenyl)sulfanyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107049673
3-but-2-ynylsulfanylaniline
CID 79133691
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline
CID 79127892
3-chloro-4-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040843

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline (CID 107043504) is 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline is Cn1nnc(CSc2cccc(N)c2)n1.
What is the InChIKey of 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is UWTRUFJJXITCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-14-12-9(11-13-14)6-15-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3.
What are the key properties of 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline?
3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 221.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 107043504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).