3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde

C13H13ClN4OS — CID 81160572

IUPAC3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2nnnn2C2CCCC2)c(Cl)c1
InChIInChI=1S/C13H13ClN4OS/c14-11-7-9(8-19)5-6-12(11)20-13-15-16-17-18(13)10-3-1-2-4-10/h5-8,10H,1-4H2
InChIKeyAQYAZSJBURVGDK-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.41
Rot. Bonds4

About 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde

3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde (PubChem CID 81160572) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde
PubChem CID81160572
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2nnnn2C2CCCC2)c(Cl)c1
InChIInChI=1S/C13H13ClN4OS/c14-11-7-9(8-19)5-6-12(11)20-13-15-16-17-18(13)10-3-1-2-4-10/h5-8,10H,1-4H2
InChIKeyAQYAZSJBURVGDK-UHFFFAOYSA-N
XLogP3.41
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde?
The IUPAC name of 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde (CID 81160572) is 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde?
The canonical SMILES for 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde is O=Cc1ccc(Sc2nnnn2C2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde?
The InChIKey is AQYAZSJBURVGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c14-11-7-9(8-19)5-6-12(11)20-13-15-16-17-18(13)10-3-1-2-4-10/h5-8,10H,1-4H2.
What are the key properties of 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde?
3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde has a molecular weight of 308.79 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 81160572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).