5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde

C11H9ClN4OS — CID 114863619

IUPAC5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
SMILESO=Cc1cc(Cl)ccc1Sc1nnnn1C1CC1
InChIInChI=1S/C11H9ClN4OS/c12-8-1-4-10(7(5-8)6-17)18-11-13-14-15-16(11)9-2-3-9/h1,4-6,9H,2-3H2
InChIKeyKPOHWJUZUDSFKG-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.63
Rot. Bonds4

About 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde

5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde (PubChem CID 114863619) has the molecular formula C11H9ClN4OS and a molecular weight of 280.74 g/mol. Its IUPAC name is 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
PubChem CID114863619
Molecular FormulaC11H9ClN4OS
Molecular Weight280.74 g/mol
Exact Mass280.02
IUPAC Name5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
SMILESO=Cc1cc(Cl)ccc1Sc1nnnn1C1CC1
InChIInChI=1S/C11H9ClN4OS/c12-8-1-4-10(7(5-8)6-17)18-11-13-14-15-16(11)9-2-3-9/h1,4-6,9H,2-3H2
InChIKeyKPOHWJUZUDSFKG-UHFFFAOYSA-N
XLogP2.63
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.63
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 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde?
The IUPAC name of 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde (CID 114863619) is 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde?
The canonical SMILES for 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde is O=Cc1cc(Cl)ccc1Sc1nnnn1C1CC1.
What is the InChIKey of 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde?
The InChIKey is KPOHWJUZUDSFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4OS/c12-8-1-4-10(7(5-8)6-17)18-11-13-14-15-16(11)9-2-3-9/h1,4-6,9H,2-3H2.
What are the key properties of 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde?
5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde has a molecular weight of 280.74 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 114863619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).