2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline

C10H13N5OS — CID 55231774

IUPAC2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline
SMILESCCOc1cc(Sc2nnnn2C)ccc1N
InChIInChI=1S/C10H13N5OS/c1-3-16-9-6-7(4-5-8(9)11)17-10-12-13-14-15(10)2/h4-6H,3,11H2,1-2H3
InChIKeyQHIADUFDHHAKHJ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.34
Rot. Bonds4

About 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline

2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline (PubChem CID 55231774) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline.

Molecular Properties

Compound Name2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline
PubChem CID55231774
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline
SMILESCCOc1cc(Sc2nnnn2C)ccc1N
InChIInChI=1S/C10H13N5OS/c1-3-16-9-6-7(4-5-8(9)11)17-10-12-13-14-15(10)2/h4-6H,3,11H2,1-2H3
InChIKeyQHIADUFDHHAKHJ-UHFFFAOYSA-N
XLogP1.34
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.34
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 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline?
The IUPAC name of 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline (CID 55231774) is 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline.
What is the SMILES notation for 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline?
The canonical SMILES for 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline is CCOc1cc(Sc2nnnn2C)ccc1N.
What is the InChIKey of 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline?
The InChIKey is QHIADUFDHHAKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-3-16-9-6-7(4-5-8(9)11)17-10-12-13-14-15(10)2/h4-6H,3,11H2,1-2H3.
What are the key properties of 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline?
2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline has a molecular weight of 251.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(1-methyltetrazol-5-yl)sulfanylaniline is sourced from PubChem (CID 55231774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).