5-chloro-2-prop-2-enylbenzotriazole

C9H8ClN3 — CID 59327608

IUPAC5-chloro-2-prop-2-enylbenzotriazole
SMILESC=CCn1nc2ccc(Cl)cc2n1
InChIInChI=1S/C9H8ClN3/c1-2-5-13-11-8-4-3-7(10)6-9(8)12-13/h2-4,6H,1,5H2
InChIKeyVBVHDSPNEABVKM-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.27
Rot. Bonds2

About 5-chloro-2-prop-2-enylbenzotriazole

5-chloro-2-prop-2-enylbenzotriazole (PubChem CID 59327608) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 5-chloro-2-prop-2-enylbenzotriazole.

Molecular Properties

Compound Name5-chloro-2-prop-2-enylbenzotriazole
PubChem CID59327608
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name5-chloro-2-prop-2-enylbenzotriazole
SMILESC=CCn1nc2ccc(Cl)cc2n1
InChIInChI=1S/C9H8ClN3/c1-2-5-13-11-8-4-3-7(10)6-9(8)12-13/h2-4,6H,1,5H2
InChIKeyVBVHDSPNEABVKM-UHFFFAOYSA-N
XLogP2.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-chloro-2-prop-2-enylbenzotriazole?
The IUPAC name of 5-chloro-2-prop-2-enylbenzotriazole (CID 59327608) is 5-chloro-2-prop-2-enylbenzotriazole.
What is the SMILES notation for 5-chloro-2-prop-2-enylbenzotriazole?
The canonical SMILES for 5-chloro-2-prop-2-enylbenzotriazole is C=CCn1nc2ccc(Cl)cc2n1.
What is the InChIKey of 5-chloro-2-prop-2-enylbenzotriazole?
The InChIKey is VBVHDSPNEABVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c1-2-5-13-11-8-4-3-7(10)6-9(8)12-13/h2-4,6H,1,5H2.
What are the key properties of 5-chloro-2-prop-2-enylbenzotriazole?
5-chloro-2-prop-2-enylbenzotriazole has a molecular weight of 193.64 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-prop-2-enylbenzotriazole is sourced from PubChem (CID 59327608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).