2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline

C12H14FN5OS — CID 63592193

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2nnnn2C2CC2)c(N)cc1F
InChIInChI=1S/C12H14FN5OS/c1-2-19-10-6-11(9(14)5-8(10)13)20-12-15-16-17-18(12)7-3-4-7/h5-7H,2-4,14H2,1H3
InChIKeyJVGVGMJJAGNSPQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.28
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline (PubChem CID 63592193) has the molecular formula C12H14FN5OS and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline
PubChem CID63592193
Molecular FormulaC12H14FN5OS
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2nnnn2C2CC2)c(N)cc1F
InChIInChI=1S/C12H14FN5OS/c1-2-19-10-6-11(9(14)5-8(10)13)20-12-15-16-17-18(12)7-3-4-7/h5-7H,2-4,14H2,1H3
InChIKeyJVGVGMJJAGNSPQ-UHFFFAOYSA-N
XLogP2.28
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.28
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-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline (CID 63592193) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline is CCOc1cc(Sc2nnnn2C2CC2)c(N)cc1F.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The InChIKey is JVGVGMJJAGNSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5OS/c1-2-19-10-6-11(9(14)5-8(10)13)20-12-15-16-17-18(12)7-3-4-7/h5-7H,2-4,14H2,1H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline has a molecular weight of 295.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 63592193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).