3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline

C9H11N5OS — CID 80737766

IUPAC3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline
SMILESCOc1cc(N)cc(Sc2nnnn2C)c1
InChIInChI=1S/C9H11N5OS/c1-14-9(11-12-13-14)16-8-4-6(10)3-7(5-8)15-2/h3-5H,10H2,1-2H3
InChIKeyDNGUCRMXUHCSRD-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.95
Rot. Bonds3

About 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline

3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline (PubChem CID 80737766) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline.

Molecular Properties

Compound Name3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline
PubChem CID80737766
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline
SMILESCOc1cc(N)cc(Sc2nnnn2C)c1
InChIInChI=1S/C9H11N5OS/c1-14-9(11-12-13-14)16-8-4-6(10)3-7(5-8)15-2/h3-5H,10H2,1-2H3
InChIKeyDNGUCRMXUHCSRD-UHFFFAOYSA-N
XLogP0.95
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline?
The IUPAC name of 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline (CID 80737766) is 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline.
What is the SMILES notation for 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline?
The canonical SMILES for 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline is COc1cc(N)cc(Sc2nnnn2C)c1.
What is the InChIKey of 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline?
The InChIKey is DNGUCRMXUHCSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-14-9(11-12-13-14)16-8-4-6(10)3-7(5-8)15-2/h3-5H,10H2,1-2H3.
What are the key properties of 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline?
3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline has a molecular weight of 237.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(1-methyltetrazol-5-yl)sulfanylaniline is sourced from PubChem (CID 80737766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).