1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one

C10H9ClN4O — CID 14774802

IUPAC1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one
SMILESC=CCn1nnn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C10H9ClN4O/c1-2-7-14-10(16)15(13-12-14)9-5-3-8(11)4-6-9/h2-6H,1,7H2
InChIKeyPYJZZFGDAUCAQK-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.27
Rot. Bonds3

About 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one

1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one (PubChem CID 14774802) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one
PubChem CID14774802
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one
SMILESC=CCn1nnn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C10H9ClN4O/c1-2-7-14-10(16)15(13-12-14)9-5-3-8(11)4-6-9/h2-6H,1,7H2
InChIKeyPYJZZFGDAUCAQK-UHFFFAOYSA-N
XLogP1.27
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one?
The IUPAC name of 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one (CID 14774802) is 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one is C=CCn1nnn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one?
The InChIKey is PYJZZFGDAUCAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c1-2-7-14-10(16)15(13-12-14)9-5-3-8(11)4-6-9/h2-6H,1,7H2.
What are the key properties of 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one?
1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one has a molecular weight of 236.66 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one is sourced from PubChem (CID 14774802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).